[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate

C16H11F3N2O3S — CID 8863649

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2O3S/c1-9-8-25-14(21-9)11(6-20)13(22)7-24-15(23)10-4-2-3-5-12(10)16(17,18)19/h2-5,8,11H,7H2,1H3/t11-/m0/s1
InChIKeyLRXBKHTUDCBWRY-NSHDSACASA-N
MW368.34 g/mol
LogP3.50
Rot. Bonds5

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate (PubChem CID 8863649) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
PubChem CID8863649
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2O3S/c1-9-8-25-14(21-9)11(6-20)13(22)7-24-15(23)10-4-2-3-5-12(10)16(17,18)19/h2-5,8,11H,7H2,1H3/t11-/m0/s1
InChIKeyLRXBKHTUDCBWRY-NSHDSACASA-N
XLogP3.50
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8954942
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617506
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8940495
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9059740
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8954210
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(dimethylamino)benzoate
CID 8010201
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8952432

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate (CID 8863649) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate?
The InChIKey is LRXBKHTUDCBWRY-NSHDSACASA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-9-8-25-14(21-9)11(6-20)13(22)7-24-15(23)10-4-2-3-5-12(10)16(17,18)19/h2-5,8,11H,7H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate has a molecular weight of 368.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 8863649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).