2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C18H14N4O4S2 — CID 121457709

IUPAC2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1
InChIInChI=1S/C18H14N4O4S2/c19-28(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/h1-7,9-10H,8H2,(H,23,24)(H2,19,25,26)
InChIKeyMRQFDRAWGPSMEE-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.42
Rot. Bonds5

About 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-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 121457709) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457709
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Name2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1
InChIInChI=1S/C18H14N4O4S2/c19-28(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/h1-7,9-10H,8H2,(H,23,24)(H2,19,25,26)
InChIKeyMRQFDRAWGPSMEE-UHFFFAOYSA-N
XLogP2.42
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457709) is 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-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1.
What is the InChIKey of 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MRQFDRAWGPSMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c19-28(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/h1-7,9-10H,8H2,(H,23,24)(H2,19,25,26).
What are the key properties of 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-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 414.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).