(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H26ClNO4S2 — CID 126335844

About (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335844) has the molecular formula C29H26ClNO4S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126335844
• Molecular Formula: C29H26ClNO4S2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.10
• IUPAC Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C29H26ClNO4S2/c1-4-9-21-14-20(15-25(34-5-2)27(21)35-18-19-10-7-6-8-11-19)16-26-28(32)31(29(36)37-26)22-12-13-24(33-3)23(30)17-22/h4,6-8,10-17H,1,5,9,18H2,2-3H3/b26-16-
• InChIKey: HPDXTBKLJIKSDC-QQXSKIMKSA-N
• XLogP: 7.46
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	7.46
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)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335844) is (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccccc1.

What is the InChIKey of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HPDXTBKLJIKSDC-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H26ClNO4S2/c1-4-9-21-14-20(15-25(34-5-2)27(21)35-18-19-10-7-6-8-11-19)16-26-28(32)31(29(36)37-26)22-12-13-24(33-3)23(30)17-22/h4,6-8,10-17H,1,5,9,18H2,2-3H3/b26-16-.

What are the key properties of (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 552.12 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).