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

C15H11FN2O3S — CID 8861238

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN2O3S/c1-9-8-22-14(18-9)12(6-17)13(19)7-21-15(20)10-2-4-11(16)5-3-10/h2-5,8,12H,7H2,1H3/t12-/m0/s1
InChIKeyAMMHXYGQXBZPMS-LBPRGKRZSA-N
MW318.33 g/mol
LogP2.62
Rot. Bonds5

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

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate (PubChem CID 8861238) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate
PubChem CID8861238
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN2O3S/c1-9-8-22-14(18-9)12(6-17)13(19)7-21-15(20)10-2-4-11(16)5-3-10/h2-5,8,12H,7H2,1H3/t12-/m0/s1
InChIKeyAMMHXYGQXBZPMS-LBPRGKRZSA-N
XLogP2.62
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate (CID 8861238) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate?
The InChIKey is AMMHXYGQXBZPMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-9-8-22-14(18-9)12(6-17)13(19)7-21-15(20)10-2-4-11(16)5-3-10/h2-5,8,12H,7H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate has a molecular weight of 318.33 g/mol, XLogP of 2.62, 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] 4-fluorobenzoate is sourced from PubChem (CID 8861238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).