3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12ClNOS2 — CID 175116134

IUPAC3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1SC(=S)N(c2ccccc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H12ClNOS2/c1-10-15(19)18(16(20)21-10)14-5-3-2-4-13(14)11-6-8-12(17)9-7-11/h2-10H,1H3
InChIKeyGRELBVICYAOBNU-UHFFFAOYSA-N
MW333.87 g/mol
LogP4.76
Rot. Bonds2

About 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 175116134) has the molecular formula C16H12ClNOS2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID175116134
Molecular FormulaC16H12ClNOS2
Molecular Weight333.87 g/mol
Exact Mass333.00
IUPAC Name3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1SC(=S)N(c2ccccc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H12ClNOS2/c1-10-15(19)18(16(20)21-10)14-5-3-2-4-13(14)11-6-8-12(17)9-7-11/h2-10H,1H3
InChIKeyGRELBVICYAOBNU-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 175116134) is 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC1SC(=S)N(c2ccccc2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GRELBVICYAOBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS2/c1-10-15(19)18(16(20)21-10)14-5-3-2-4-13(14)11-6-8-12(17)9-7-11/h2-10H,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.87 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)phenyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 175116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).