(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H27ClN2O3S2 — CID 126359876

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126359876) has the molecular formula C28H27ClN2O3S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126359876
• Molecular Formula: C28H27ClN2O3S2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.12
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H27ClN2O3S2/c1-5-7-22-14-21(15-24(33-6-2)26(22)34-17-20-10-12-23(29)13-11-20)16-25-27(32)31(28(35)36-25)30-18(3)8-9-19(30)4/h5,8-16H,1,6-7,17H2,2-4H3/b25-16-
• InChIKey: DSCOCIYFCAJWNL-XYGWBWBKSA-N
• XLogP: 7.00
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126359876) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DSCOCIYFCAJWNL-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H27ClN2O3S2/c1-5-7-22-14-21(15-24(33-6-2)26(22)34-17-20-10-12-23(29)13-11-20)16-25-27(32)31(28(35)36-25)30-18(3)8-9-19(30)4/h5,8-16H,1,6-7,17H2,2-4H3/b25-16-.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 539.12 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126359876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).