2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H14F3N3O4S2 — CID 121461628

IUPAC2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C20H14F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,24,29,30)
InChIKeyBWNAMEDCLHAOBZ-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.04
Rot. Bonds5

About 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461628) has the molecular formula C20H14F3N3O4S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461628
Molecular FormulaC20H14F3N3O4S2
Molecular Weight481.48 g/mol
Exact Mass481.04
IUPAC Name2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C20H14F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,24,29,30)
InChIKeyBWNAMEDCLHAOBZ-UHFFFAOYSA-N
XLogP4.04
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461628) is 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BWNAMEDCLHAOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,24,29,30).
What are the key properties of 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 481.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-sulfamoylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).