(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide

C14H15ClN2O2S — CID 135971436

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide
SMILESCC(C)[C@H](C(=O)/N=C1/NC(=O)CS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)17-14-16-11(18)7-20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17,18,19)/t12-/m0/s1
InChIKeyCKPQCSHEGWVPOJ-LBPRGKRZSA-N
MW310.81 g/mol
LogP2.83
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide (PubChem CID 135971436) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide
PubChem CID135971436
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide
SMILESCC(C)[C@H](C(=O)/N=C1/NC(=O)CS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)17-14-16-11(18)7-20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17,18,19)/t12-/m0/s1
InChIKeyCKPQCSHEGWVPOJ-LBPRGKRZSA-N
XLogP2.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide (CID 135971436) is (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide is CC(C)[C@H](C(=O)/N=C1/NC(=O)CS1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide?
The InChIKey is CKPQCSHEGWVPOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)17-14-16-11(18)7-20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide has a molecular weight of 310.81 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)butanamide is sourced from PubChem (CID 135971436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).