5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid

C11H8F2N2O2S2 — CID 64631698

IUPAC5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Nc1ccccc1SC(F)F
InChIInChI=1S/C11H8F2N2O2S2/c12-11(13)19-7-4-2-1-3-6(7)15-9-8(10(16)17)14-5-18-9/h1-5,11,15H,(H,16,17)
InChIKeyGUDYSLBJFQZLLR-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.90
Rot. Bonds5

About 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid

5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64631698) has the molecular formula C11H8F2N2O2S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid
PubChem CID64631698
Molecular FormulaC11H8F2N2O2S2
Molecular Weight302.33 g/mol
Exact Mass302.00
IUPAC Name5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Nc1ccccc1SC(F)F
InChIInChI=1S/C11H8F2N2O2S2/c12-11(13)19-7-4-2-1-3-6(7)15-9-8(10(16)17)14-5-18-9/h1-5,11,15H,(H,16,17)
InChIKeyGUDYSLBJFQZLLR-UHFFFAOYSA-N
XLogP3.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid (CID 64631698) is 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1Nc1ccccc1SC(F)F.
What is the InChIKey of 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GUDYSLBJFQZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S2/c12-11(13)19-7-4-2-1-3-6(7)15-9-8(10(16)17)14-5-18-9/h1-5,11,15H,(H,16,17).
What are the key properties of 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid?
5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64631698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).