4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid

C16H10F3NO2S2 — CID 2815485

IUPAC4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)sc1C(=O)O
InChIInChI=1S/C16H10F3NO2S2/c1-8-12(15(21)22)24-14(20-8)11-7-10(9-5-3-2-4-6-9)13(23-11)16(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyYVEVVQABYAJFLO-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.56
Rot. Bonds3

About 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 2815485) has the molecular formula C16H10F3NO2S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID2815485
Molecular FormulaC16H10F3NO2S2
Molecular Weight369.39 g/mol
Exact Mass369.01
IUPAC Name4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)sc1C(=O)O
InChIInChI=1S/C16H10F3NO2S2/c1-8-12(15(21)22)24-14(20-8)11-7-10(9-5-3-2-4-6-9)13(23-11)16(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyYVEVVQABYAJFLO-UHFFFAOYSA-N
XLogP5.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid (CID 2815485) is 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YVEVVQABYAJFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2S2/c1-8-12(15(21)22)24-14(20-8)11-7-10(9-5-3-2-4-6-9)13(23-11)16(17,18)19/h2-7H,1H3,(H,21,22).
What are the key properties of 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 2815485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).