(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H22ClN3O3S2 — CID 18844915

About (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18844915) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18844915
• Molecular Formula: C25H22ClN3O3S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.08
• IUPAC Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S/C1=N/c1nc(C)cs1
• InChI: InChI=1S/C25H22ClN3O3S2/c1-4-11-29-23(30)22(34-25(29)28-24-27-16(2)15-33-24)13-18-7-10-20(21(12-18)31-3)32-14-17-5-8-19(26)9-6-17/h4-10,12-13,15H,1,11,14H2,2-3H3/b22-13-,28-25+
• InChIKey: TZIHDNQTCCIKMD-SILRWXEESA-N
• XLogP: 6.48
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18844915) is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)S/C1=N/c1nc(C)cs1.

What is the InChIKey of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is TZIHDNQTCCIKMD-SILRWXEESA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-4-11-29-23(30)22(34-25(29)28-24-27-16(2)15-33-24)13-18-7-10-20(21(12-18)31-3)32-14-17-5-8-19(26)9-6-17/h4-10,12-13,15H,1,11,14H2,2-3H3/b22-13-,28-25+.

What are the key properties of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 512.06 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).