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

C16H13FN2O4S — CID 8876280

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1F
InChIInChI=1S/C16H13FN2O4S/c1-9-8-24-15(19-9)11(6-18)13(20)7-23-16(21)10-3-4-14(22-2)12(17)5-10/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyWTCJODWIWCLUPH-NSHDSACASA-N
MW348.36 g/mol
LogP2.63
Rot. Bonds6

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

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate (PubChem CID 8876280) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
PubChem CID8876280
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1F
InChIInChI=1S/C16H13FN2O4S/c1-9-8-24-15(19-9)11(6-18)13(20)7-23-16(21)10-3-4-14(22-2)12(17)5-10/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyWTCJODWIWCLUPH-NSHDSACASA-N
XLogP2.63
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 8946217
[(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] 3-(dimethylamino)benzoate
CID 8010201
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552445
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060563
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 41112874
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 8955955
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate (CID 8876280) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1F.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is WTCJODWIWCLUPH-NSHDSACASA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-9-8-24-15(19-9)11(6-18)13(20)7-23-16(21)10-3-4-14(22-2)12(17)5-10/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 348.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8876280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).