2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C87H79N15O18S8 — CID 161438283

IUPAC2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(c1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1)N1CCOCC1.Cc1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(CN4CCOCC4)cc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1
InChIInChI=1S/C25H24N4O5S2.C24H24N4O5S2.C20H17N3O4S2.C18H14N4O4S2/c1-16(28-8-10-34-11-9-28)18-4-7-23-21(13-18)19(12-17-2-5-20(6-3-17)36(26,32)33)14-29(23)25-27-22(15-35-25)24(30)31;25-35(31,32)19-4-1-16(2-5-19)11-18-14-28(24-26-21(15-34-24)23(29)30)22-6-3-17(12-20(18)22)13-27-7-9-33-10-8-27;1-12-2-7-18-16(8-12)14(9-13-3-5-15(6-4-13)29(21,26)27)10-23(18)20-22-17(11-28-20)19(24)25;19-28(25,26)13-5-3-11(4-6-13)8-12-9-22(16-14(12)2-1-7-20-16)18-21-15(10-27-18)17(23)24/h2-7,13-15H,1,8-12H2,(H,30,31)(H2,26,32,33);1-6,12,14-15H,7-11,13H2,(H,29,30)(H2,25,31,32);2-8,10-11H,9H2,1H3,(H,24,25)(H2,21,26,27);1-7,9-10H,8H2,(H,23,24)(H2,19,25,26)
InChIKeyVYXXTAMEVKLGEX-UHFFFAOYSA-N
MW1879.21 g/mol
LogP11.93
Rot. Bonds24

About 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161438283) has the molecular formula C87H79N15O18S8 and a molecular weight of 1879.21 g/mol. Its IUPAC name is 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID161438283
Molecular FormulaC87H79N15O18S8
Molecular Weight1879.21 g/mol
Exact Mass1877.35
IUPAC Name2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(c1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1)N1CCOCC1.Cc1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(CN4CCOCC4)cc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1
InChIInChI=1S/C25H24N4O5S2.C24H24N4O5S2.C20H17N3O4S2.C18H14N4O4S2/c1-16(28-8-10-34-11-9-28)18-4-7-23-21(13-18)19(12-17-2-5-20(6-3-17)36(26,32)33)14-29(23)25-27-22(15-35-25)24(30)31;25-35(31,32)19-4-1-16(2-5-19)11-18-14-28(24-26-21(15-34-24)23(29)30)22-6-3-17(12-20(18)22)13-27-7-9-33-10-8-27;1-12-2-7-18-16(8-12)14(9-13-3-5-15(6-4-13)29(21,26)27)10-23(18)20-22-17(11-28-20)19(24)25;19-28(25,26)13-5-3-11(4-6-13)8-12-9-22(16-14(12)2-1-7-20-16)18-21-15(10-27-18)17(23)24/h2-7,13-15H,1,8-12H2,(H,30,31)(H2,26,32,33);1-6,12,14-15H,7-11,13H2,(H,29,30)(H2,25,31,32);2-8,10-11H,9H2,1H3,(H,24,25)(H2,21,26,27);1-7,9-10H,8H2,(H,23,24)(H2,19,25,26)
InChIKeyVYXXTAMEVKLGEX-UHFFFAOYSA-N
XLogP11.93
TPSA498.95 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.21
LogP ≤ 511.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[5-[(2-Fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162175585
2-(5-(morpholinomethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121457777
Ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157856325
5-bromo-3-fluoro-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;3-fluoro-7H-cyclopenta[b]pyridine;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157971816
Ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 158112289
Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 158130515
Ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine
CID 160516937
Ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane
CID 161190021
Ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161259870
Ethyl 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 161832456
5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162066748
2-[5-(1-Morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161438285

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 161438283) is 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is C=C(c1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1)N1CCOCC1.Cc1ccc2c(c1)c(Cc1ccc(S(N)(=O)=O)cc1)cn2-c1nc(C(=O)O)cs1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(CN4CCOCC4)cc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1.
What is the InChIKey of 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VYXXTAMEVKLGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2.C24H24N4O5S2.C20H17N3O4S2.C18H14N4O4S2/c1-16(28-8-10-34-11-9-28)18-4-7-23-21(13-18)19(12-17-2-5-20(6-3-17)36(26,32)33)14-29(23)25-27-22(15-35-25)24(30)31;25-35(31,32)19-4-1-16(2-5-19)11-18-14-28(24-26-21(15-34-24)23(29)30)22-6-3-17(12-20(18)22)13-27-7-9-33-10-8-27;1-12-2-7-18-16(8-12)14(9-13-3-5-15(6-4-13)29(21,26)27)10-23(18)20-22-17(11-28-20)19(24)25;19-28(25,26)13-5-3-11(4-6-13)8-12-9-22(16-14(12)2-1-7-20-16)18-21-15(10-27-18)17(23)24/h2-7,13-15H,1,8-12H2,(H,30,31)(H2,26,32,33);1-6,12,14-15H,7-11,13H2,(H,29,30)(H2,25,31,32);2-8,10-11H,9H2,1H3,(H,24,25)(H2,21,26,27);1-7,9-10H,8H2,(H,23,24)(H2,19,25,26).
What are the key properties of 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1879.21 g/mol, XLogP of 11.93, 24 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161438283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).