2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C19H14FN3O4S2 — CID 121461605

IUPAC2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1
InChIInChI=1S/C19H14FN3O4S2/c20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h1-7,9-10H,8H2,(H,24,25)(H2,21,26,27)
InChIKeyIUKGBDLOTYKMMC-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.16
Rot. Bonds5

About 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461605) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461605
Molecular FormulaC19H14FN3O4S2
Molecular Weight431.47 g/mol
Exact Mass431.04
IUPAC Name2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1
InChIInChI=1S/C19H14FN3O4S2/c20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h1-7,9-10H,8H2,(H,24,25)(H2,21,26,27)
InChIKeyIUKGBDLOTYKMMC-UHFFFAOYSA-N
XLogP3.16
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461605) is 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1.
What is the InChIKey of 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IUKGBDLOTYKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h1-7,9-10H,8H2,(H,24,25)(H2,21,26,27).
What are the key properties of 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).