TUI
Summary
Name: | 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID |
Formula: | C21 H18 N6 O4 S2 |
Formal charge: | 0 |
Formula weight: | 482.535 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid |
OpenEye OEToolkits | 1.5.0 | 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-4-yl]phenoxy]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2 |
SMILES | CACTVS | 3.341 | OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30) |
InChIKey | InChI | 1.03 | SSXCWVOQWRUMGN-UHFFFAOYSA-N |