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

C12H10F2N2O2S2 — CID 80569590

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccccc2SC(F)F)sc1C(=O)O
InChIInChI=1S/C12H10F2N2O2S2/c1-6-9(10(17)18)20-12(15-6)16-7-4-2-3-5-8(7)19-11(13)14/h2-5,11H,1H3,(H,15,16)(H,17,18)
InChIKeyVGVBOIZGKNTNRF-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.21
Rot. Bonds5

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

2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569590) has the molecular formula C12H10F2N2O2S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569590
Molecular FormulaC12H10F2N2O2S2
Molecular Weight316.35 g/mol
Exact Mass316.02
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccccc2SC(F)F)sc1C(=O)O
InChIInChI=1S/C12H10F2N2O2S2/c1-6-9(10(17)18)20-12(15-6)16-7-4-2-3-5-8(7)19-11(13)14/h2-5,11H,1H3,(H,15,16)(H,17,18)
InChIKeyVGVBOIZGKNTNRF-UHFFFAOYSA-N
XLogP4.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569590) is 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccccc2SC(F)F)sc1C(=O)O.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VGVBOIZGKNTNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S2/c1-6-9(10(17)18)20-12(15-6)16-7-4-2-3-5-8(7)19-11(13)14/h2-5,11H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).