(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12ClNO2S2 — CID 1322208

IUPAC(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(O)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-6-4-9(16)8(7(2)11(6)14)5-10-12(17)15(3)13(18)19-10/h4-5,16H,1-3H3/b10-5-
InChIKeyGSFJGVKXBILFNU-YHYXMXQVSA-N
MW313.83 g/mol
LogP3.49
Rot. Bonds1

About (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1322208) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1322208
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(O)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-6-4-9(16)8(7(2)11(6)14)5-10-12(17)15(3)13(18)19-10/h4-5,16H,1-3H3/b10-5-
InChIKeyGSFJGVKXBILFNU-YHYXMXQVSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1322208) is (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(O)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1Cl.
What is the InChIKey of (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GSFJGVKXBILFNU-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-6-4-9(16)8(7(2)11(6)14)5-10-12(17)15(3)13(18)19-10/h4-5,16H,1-3H3/b10-5-.
What are the key properties of (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 313.83 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1322208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).