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

C19H16ClNO4S2 — CID 18773985

IUPAC(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1OC
InChIInChI=1S/C19H16ClNO4S2/c1-23-14-8-7-11(16(24-2)17(14)25-3)9-15-18(22)21(19(26)27-15)13-6-4-5-12(20)10-13/h4-10H,1-3H3/b15-9+
InChIKeyOKQXCWQODWQWSV-OQLLNIDSSA-N
MW421.93 g/mol
LogP4.77
Rot. Bonds5

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

(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18773985) has the molecular formula C19H16ClNO4S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18773985
Molecular FormulaC19H16ClNO4S2
Molecular Weight421.93 g/mol
Exact Mass421.02
IUPAC Name(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1OC
InChIInChI=1S/C19H16ClNO4S2/c1-23-14-8-7-11(16(24-2)17(14)25-3)9-15-18(22)21(19(26)27-15)13-6-4-5-12(20)10-13/h4-10H,1-3H3/b15-9+
InChIKeyOKQXCWQODWQWSV-OQLLNIDSSA-N
XLogP4.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1309997
5-[(2,3-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3775822
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2287795
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187753
1-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2870648
3-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515079
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2261942
6-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410847
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18773985) is (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1OC.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OKQXCWQODWQWSV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H16ClNO4S2/c1-23-14-8-7-11(16(24-2)17(14)25-3)9-15-18(22)21(19(26)27-15)13-6-4-5-12(20)10-13/h4-10H,1-3H3/b15-9+.
What are the key properties of (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.93 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18773985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).