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

C25H19BrClNO3S2 — CID 43834653

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 43834653) has the molecular formula C25H19BrClNO3S2 and a molecular weight of 560.92 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 43834653
• Molecular Formula: C25H19BrClNO3S2
• Molecular Weight: 560.92 g/mol
• Exact Mass: 558.97
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C25H19BrClNO3S2/c1-30-20-9-4-16(5-10-20)14-28-24(29)23(33-25(28)32)13-18-6-11-22(21(27)12-18)31-15-17-2-7-19(26)8-3-17/h2-13H,14-15H2,1H3/b23-13-
• InChIKey: XAVAGQYUROCMPY-QRVIBDJDSA-N
• XLogP: 7.09
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	7.09
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-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 43834653) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)c(Cl)c3)SC2=S)cc1.

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

The InChIKey is XAVAGQYUROCMPY-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H19BrClNO3S2/c1-30-20-9-4-16(5-10-20)14-28-24(29)23(33-25(28)32)13-18-6-11-22(21(27)12-18)31-15-17-2-7-19(26)8-3-17/h2-13H,14-15H2,1H3/b23-13-.

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

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 560.92 g/mol, XLogP of 7.09, 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-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 43834653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).