[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate

C15H10F2N2O3S — CID 8010206

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C15H10F2N2O3S/c1-8-7-23-14(19-8)9(5-18)12(20)6-22-15(21)13-10(16)3-2-4-11(13)17/h2-4,7,9H,6H2,1H3/t9-/m0/s1
InChIKeyDCCCKVSSKOOOQX-VIFPVBQESA-N
MW336.32 g/mol
LogP2.76
Rot. Bonds5

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate (PubChem CID 8010206) has the molecular formula C15H10F2N2O3S and a molecular weight of 336.32 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate
PubChem CID8010206
Molecular FormulaC15H10F2N2O3S
Molecular Weight336.32 g/mol
Exact Mass336.04
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C15H10F2N2O3S/c1-8-7-23-14(19-8)9(5-18)12(20)6-22-15(21)13-10(16)3-2-4-11(13)17/h2-4,7,9H,6H2,1H3/t9-/m0/s1
InChIKeyDCCCKVSSKOOOQX-VIFPVBQESA-N
XLogP2.76
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.76
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] 2,6-difluorobenzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate (CID 8010206) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2c(F)cccc2F)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate?
The InChIKey is DCCCKVSSKOOOQX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H10F2N2O3S/c1-8-7-23-14(19-8)9(5-18)12(20)6-22-15(21)13-10(16)3-2-4-11(13)17/h2-4,7,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate has a molecular weight of 336.32 g/mol, XLogP of 2.76, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 8010206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).