(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15N3O3S2 — CID 50739925

IUPAC(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)c(OC)c1
InChIInChI=1S/C20H15N3O3S2/c1-25-13-4-6-16(17(11-13)26-2)23-19(24)18(28-20(23)27)10-12-3-5-14-15(9-12)22-8-7-21-14/h3-11H,1-2H3/b18-10-
InChIKeySPHSVUREHZNMSR-ZDLGFXPLSA-N
MW409.49 g/mol
LogP4.05
Rot. Bonds4

About (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50739925) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50739925
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)c(OC)c1
InChIInChI=1S/C20H15N3O3S2/c1-25-13-4-6-16(17(11-13)26-2)23-19(24)18(28-20(23)27)10-12-3-5-14-15(9-12)22-8-7-21-14/h3-11H,1-2H3/b18-10-
InChIKeySPHSVUREHZNMSR-ZDLGFXPLSA-N
XLogP4.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528393
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136286
3-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515079
3-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515310
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
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528108
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528435
6-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410892

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50739925) is (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)c(OC)c1.
What is the InChIKey of (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SPHSVUREHZNMSR-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-25-13-4-6-16(17(11-13)26-2)23-19(24)18(28-20(23)27)10-12-3-5-14-15(9-12)22-8-7-21-14/h3-11H,1-2H3/b18-10-.
What are the key properties of (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).