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

C27H21BrClNO3S2 — CID 126356111

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

(5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356111) has the molecular formula C27H21BrClNO3S2 and a molecular weight of 586.96 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356111
• Molecular Formula: C27H21BrClNO3S2
• Molecular Weight: 586.96 g/mol
• Exact Mass: 584.98
• IUPAC Name: (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H21BrClNO3S2/c1-3-4-19-13-18(14-23(32-2)25(19)33-16-17-5-9-21(29)10-6-17)15-24-26(31)30(27(34)35-24)22-11-7-20(28)8-12-22/h3,5-15H,1,4,16H2,2H3/b24-15-
• InChIKey: XPVBLAYRJADBEP-IWIPYMOSSA-N
• XLogP: 7.82
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.96
LogP ≤ 5	7.82
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': '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-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356111) is (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1.

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

The InChIKey is XPVBLAYRJADBEP-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H21BrClNO3S2/c1-3-4-19-13-18(14-23(32-2)25(19)33-16-17-5-9-21(29)10-6-17)15-24-26(31)30(27(34)35-24)22-11-7-20(28)8-12-22/h3,5-15H,1,4,16H2,2H3/b24-15-.

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

(5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 586.96 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).