(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12ClNO3S2 — CID 7911572

IUPAC(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC
InChIInChI=1S/C13H12ClNO3S2/c1-3-18-9-5-7(4-8(14)11(9)17-2)6-10-12(16)15-13(19)20-10/h4-6H,3H2,1-2H3,(H,15,16,19)/b10-6-
InChIKeyYQTIXMHXMBSTDN-POHAHGRESA-N
MW329.83 g/mol
LogP3.24
Rot. Bonds4

About (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7911572) has the molecular formula C13H12ClNO3S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7911572
Molecular FormulaC13H12ClNO3S2
Molecular Weight329.83 g/mol
Exact Mass328.99
IUPAC Name(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC
InChIInChI=1S/C13H12ClNO3S2/c1-3-18-9-5-7(4-8(14)11(9)17-2)6-10-12(16)15-13(19)20-10/h4-6H,3H2,1-2H3,(H,15,16,19)/b10-6-
InChIKeyYQTIXMHXMBSTDN-POHAHGRESA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 166435079
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 19575019
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5094391
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895232
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6055174
(5E)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234810
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7911572) is (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC.
What is the InChIKey of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YQTIXMHXMBSTDN-POHAHGRESA-N. The full InChI is InChI=1S/C13H12ClNO3S2/c1-3-18-9-5-7(4-8(14)11(9)17-2)6-10-12(16)15-13(19)20-10/h4-6H,3H2,1-2H3,(H,15,16,19)/b10-6-.
What are the key properties of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).