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Summary Geometry Related PDB entries

43V

Summary

Name:	N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
Formula:	C25 H20 Cl2 N2 O3 S2
Formal charge:	0
Formula weight:	531.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits	1.9.2	N-[4-[2,5-bis(chloranyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
InChI	InChI	1.03	InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
InChIKey	InChI	1.03	NUQYLKJMFVEWEU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1
SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl

227111

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