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

C9H3F3N6O2S3 — CID 18708164

IUPAC2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnnn2-c2nccs2)nc1C(F)(F)F
InChIInChI=1S/C9H3F3N6O2S3/c10-9(11,12)4-3(5(19)20)22-8(14-4)23-7-15-16-17-18(7)6-13-1-2-21-6/h1-2H,(H,19,20)
InChIKeyFKJGUNDPUOHSAB-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.44
Rot. Bonds4

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

2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708164) has the molecular formula C9H3F3N6O2S3 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708164
Molecular FormulaC9H3F3N6O2S3
Molecular Weight380.36 g/mol
Exact Mass379.94
IUPAC Name2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnnn2-c2nccs2)nc1C(F)(F)F
InChIInChI=1S/C9H3F3N6O2S3/c10-9(11,12)4-3(5(19)20)22-8(14-4)23-7-15-16-17-18(7)6-13-1-2-21-6/h1-2H,(H,19,20)
InChIKeyFKJGUNDPUOHSAB-UHFFFAOYSA-N
XLogP2.44
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708164) is 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Sc2nnnn2-c2nccs2)nc1C(F)(F)F.
What is the InChIKey of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FKJGUNDPUOHSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N6O2S3/c10-9(11,12)4-3(5(19)20)22-8(14-4)23-7-15-16-17-18(7)6-13-1-2-21-6/h1-2H,(H,19,20).
What are the key properties of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 380.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).