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Summary Geometry Related PDB entries

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Summary

Name:	(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
Formula:	C15 H15 Cl2 N3 O S
Formal charge:	0
Formula weight:	356.27 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits	1.7.6	(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC3
InChI	InChI	1.03	InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
InChIKey	InChI	1.03	BSGZTQWZIBOTMJ-LCYFTJDESA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.370	CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2=NC(=O)/C(=C/c3ccc(c(c3)Cl)Cl)/S2
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2=NC(=O)C(=Cc3ccc(c(c3)Cl)Cl)S2

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