(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16ClNO3S2 — CID 6528460

IUPAC(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(Cl)=C/c3ccccc3)SC2=S)c(OC)c1
InChIInChI=1S/C20H16ClNO3S2/c1-24-15-8-9-16(17(12-15)25-2)22-19(23)18(27-20(22)26)11-14(21)10-13-6-4-3-5-7-13/h3-12H,1-2H3/b14-10-,18-11-
InChIKeyIOYMYLBMECPPHH-LQHTZKGQSA-N
MW417.94 g/mol
LogP5.23
Rot. Bonds5

About (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528460) has the molecular formula C20H16ClNO3S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6528460
Molecular FormulaC20H16ClNO3S2
Molecular Weight417.94 g/mol
Exact Mass417.03
IUPAC Name(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(Cl)=C/c3ccccc3)SC2=S)c(OC)c1
InChIInChI=1S/C20H16ClNO3S2/c1-24-15-8-9-16(17(12-15)25-2)22-19(23)18(27-20(22)26)11-14(21)10-13-6-4-3-5-7-13/h3-12H,1-2H3/b14-10-,18-11-
InChIKeyIOYMYLBMECPPHH-LQHTZKGQSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
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

3-(2,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514383
5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515004
3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515105
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528354
5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515054
3-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515310
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528393
3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413618
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528108
(5E)-3-(2,4-dimethoxyphenyl)-5-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207336
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528435
3-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515079

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528460) is (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/C(Cl)=C/c3ccccc3)SC2=S)c(OC)c1.
What is the InChIKey of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IOYMYLBMECPPHH-LQHTZKGQSA-N. The full InChI is InChI=1S/C20H16ClNO3S2/c1-24-15-8-9-16(17(12-15)25-2)22-19(23)18(27-20(22)26)11-14(21)10-13-6-4-3-5-7-13/h3-12H,1-2H3/b14-10-,18-11-.
What are the key properties of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.94 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).