(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17BrClNO2S2 — CID 126339802

About (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339802) has the molecular formula C24H17BrClNO2S2 and a molecular weight of 530.90 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339802
• Molecular Formula: C24H17BrClNO2S2
• Molecular Weight: 530.90 g/mol
• Exact Mass: 528.96
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)SC2=S)cc1
• InChI: InChI=1S/C24H17BrClNO2S2/c1-15-6-9-18(10-7-15)27-23(28)22(31-24(27)30)13-16-8-11-21(19(25)12-16)29-14-17-4-2-3-5-20(17)26/h2-13H,14H2,1H3/b22-13-
• InChIKey: UYYUMEBSUBXPLD-XKZIYDEJSA-N
• XLogP: 7.40
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339802) is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)SC2=S)cc1.

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

The InChIKey is UYYUMEBSUBXPLD-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H17BrClNO2S2/c1-15-6-9-18(10-7-15)27-23(28)22(31-24(27)30)13-16-8-11-21(19(25)12-16)29-14-17-4-2-3-5-20(17)26/h2-13H,14H2,1H3/b22-13-.

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

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 530.90 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).