2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid

C39H26N8O6S3 — CID 157347061

IUPAC2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.NC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.O=C(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C13H11N3O2S.C13H7N3OS.C13H8N2O3S/c14-12(18)10-6-19-13(16-10)11(17)8-5-15-9-4-2-1-3-7(8)9;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,11,15,17H,(H2,14,18);1-4,6-7,15H;1-6,14H,(H,17,18)
InChIKeyBHCBRYOCNQDAFF-UHFFFAOYSA-N
MW798.89 g/mol
LogP7.09
Rot. Bonds8

About 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid

2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 157347061) has the molecular formula C39H26N8O6S3 and a molecular weight of 798.89 g/mol. Its IUPAC name is 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID157347061
Molecular FormulaC39H26N8O6S3
Molecular Weight798.89 g/mol
Exact Mass798.11
IUPAC Name2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.NC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.O=C(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C13H11N3O2S.C13H7N3OS.C13H8N2O3S/c14-12(18)10-6-19-13(16-10)11(17)8-5-15-9-4-2-1-3-7(8)9;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,11,15,17H,(H2,14,18);1-4,6-7,15H;1-6,14H,(H,17,18)
InChIKeyBHCBRYOCNQDAFF-UHFFFAOYSA-N
XLogP7.09
TPSA244.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 57.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

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CID 165359774
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N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
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methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 157347061) is 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid is N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.NC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.O=C(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BHCBRYOCNQDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S.C13H7N3OS.C13H8N2O3S/c14-12(18)10-6-19-13(16-10)11(17)8-5-15-9-4-2-1-3-7(8)9;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;16-11(12-15-10(6-19-12)13(17)18)8-5-14-9-4-2-1-3-7(8)9/h1-6,11,15,17H,(H2,14,18);1-4,6-7,15H;1-6,14H,(H,17,18).
What are the key properties of 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 798.89 g/mol, XLogP of 7.09, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157347061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).