(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12ClNO2S2 — CID 27409281

IUPAC(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCO
InChIInChI=1S/C13H12ClNO2S2/c14-10-5-2-1-4-9(10)8-11-12(17)15(6-3-7-16)13(18)19-11/h1-2,4-5,8,16H,3,6-7H2/b11-8-
InChIKeyHIEGNVNLRPGXMB-FLIBITNWSA-N
MW313.83 g/mol
LogP2.92
Rot. Bonds4

About (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27409281) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID27409281
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCO
InChIInChI=1S/C13H12ClNO2S2/c14-10-5-2-1-4-9(10)8-11-12(17)15(6-3-7-16)13(18)19-11/h1-2,4-5,8,16H,3,6-7H2/b11-8-
InChIKeyHIEGNVNLRPGXMB-FLIBITNWSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.92
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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Related Compounds

5-[(2-chlorophenyl)methylidene]-3-[4-[4-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3919348
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514980
N-butyl-4-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6205005
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
2-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyloxy]ethyl-dimethylazanium
CID 5109883
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1346348
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132126
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
(5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205004
5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5076331

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27409281) is (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCO.
What is the InChIKey of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HIEGNVNLRPGXMB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c14-10-5-2-1-4-9(10)8-11-12(17)15(6-3-7-16)13(18)19-11/h1-2,4-5,8,16H,3,6-7H2/b11-8-.
What are the key properties of (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 313.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27409281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).