[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate

C17H14FN3O4S — CID 8942919

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)CNC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C17H14FN3O4S/c1-10-9-26-17(21-10)13(6-19)14(22)8-25-15(23)7-20-16(24)11-3-2-4-12(18)5-11/h2-5,9,13H,7-8H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyRESBDXLWCFQTKV-ZDUSSCGKSA-N
MW375.38 g/mol
LogP1.74
Rot. Bonds7

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8942919) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8942919
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)CNC(=O)c2cccc(F)c2)n1
InChIInChI=1S/C17H14FN3O4S/c1-10-9-26-17(21-10)13(6-19)14(22)8-25-15(23)7-20-16(24)11-3-2-4-12(18)5-11/h2-5,9,13H,7-8H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyRESBDXLWCFQTKV-ZDUSSCGKSA-N
XLogP1.74
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate with MolForge

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822
[(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] 2-(3-chlorophenoxy)acetate
CID 8955278
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060563
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 41112874
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8942919) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate is Cc1csc([C@@H](C#N)C(=O)COC(=O)CNC(=O)c2cccc(F)c2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is RESBDXLWCFQTKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c1-10-9-26-17(21-10)13(6-19)14(22)8-25-15(23)7-20-16(24)11-3-2-4-12(18)5-11/h2-5,9,13H,7-8H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 375.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 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] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8942919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).