(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

C16H18ClNO2S — CID 7667957

IUPAC(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-16(2,3)13(19)8-15-18(14(20)10-21-15)9-11-4-6-12(17)7-5-11/h4-8H,9-10H2,1-3H3/b15-8-
InChIKeyCRHVLBWCLUFKKB-NVNXTCNLSA-N
MW323.85 g/mol
LogP3.87
Rot. Bonds3

About (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 7667957) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID7667957
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-16(2,3)13(19)8-15-18(14(20)10-21-15)9-11-4-6-12(17)7-5-11/h4-8H,9-10H2,1-3H3/b15-8-
InChIKeyCRHVLBWCLUFKKB-NVNXTCNLSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 7667957) is (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is CRHVLBWCLUFKKB-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-16(2,3)13(19)8-15-18(14(20)10-21-15)9-11-4-6-12(17)7-5-11/h4-8H,9-10H2,1-3H3/b15-8-.
What are the key properties of (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 323.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 7667957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).