2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C12H7F3N6O4S3 — CID 67671751

IUPAC2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C12H7F3N6O4S3/c13-12(14,15)8-7(10(22)23)27-11(17-8)26-5-3-4(9-18-20-21-19-9)1-2-6(5)28(16,24)25/h1-3H,(H,22,23)(H2,16,24,25)(H,18,19,20,21)
InChIKeyNTBYJPYQXSXNMU-UHFFFAOYSA-N
MW452.42 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 67671751) has the molecular formula C12H7F3N6O4S3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID67671751
Molecular FormulaC12H7F3N6O4S3
Molecular Weight452.42 g/mol
Exact Mass451.96
IUPAC Name2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C12H7F3N6O4S3/c13-12(14,15)8-7(10(22)23)27-11(17-8)26-5-3-4(9-18-20-21-19-9)1-2-6(5)28(16,24)25/h1-3H,(H,22,23)(H2,16,24,25)(H,18,19,20,21)
InChIKeyNTBYJPYQXSXNMU-UHFFFAOYSA-N
XLogP1.84
TPSA164.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 67671751) is 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1Sc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NTBYJPYQXSXNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N6O4S3/c13-12(14,15)8-7(10(22)23)27-11(17-8)26-5-3-4(9-18-20-21-19-9)1-2-6(5)28(16,24)25/h1-3H,(H,22,23)(H2,16,24,25)(H,18,19,20,21).
What are the key properties of 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 452.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfamoyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67671751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).