(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H22ClNO3S2 — CID 6528239

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528239) has the molecular formula C26H22ClNO3S2 and a molecular weight of 496.05 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6528239
• Molecular Formula: C26H22ClNO3S2
• Molecular Weight: 496.05 g/mol
• Exact Mass: 495.07
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C26H22ClNO3S2/c1-3-19-6-4-5-7-21(19)28-25(29)24(33-26(28)32)15-18-10-13-22(23(14-18)30-2)31-16-17-8-11-20(27)12-9-17/h4-15H,3,16H2,1-2H3/b24-15-
• InChIKey: HUXCRYOHMIJELU-IWIPYMOSSA-N
• XLogP: 6.90
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.05
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528239) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HUXCRYOHMIJELU-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H22ClNO3S2/c1-3-19-6-4-5-7-21(19)28-25(29)24(33-26(28)32)15-18-10-13-22(23(14-18)30-2)31-16-17-8-11-20(27)12-9-17/h4-15H,3,16H2,1-2H3/b24-15-.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.05 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).