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

C23H12Br2Cl3NO2S2 — CID 126351755

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

(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351755) has the molecular formula C23H12Br2Cl3NO2S2 and a molecular weight of 664.66 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351755
• Molecular Formula: C23H12Br2Cl3NO2S2
• Molecular Weight: 664.66 g/mol
• Exact Mass: 660.77
• IUPAC Name: (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H12Br2Cl3NO2S2/c24-15-7-12(8-16(25)21(15)31-11-13-3-1-2-4-17(13)27)9-20-22(30)29(23(32)33-20)19-6-5-14(26)10-18(19)28/h1-10H,11H2/b20-9-
• InChIKey: MHQXUOOJDPVSTA-UKWGHVSLSA-N
• XLogP: 9.16
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	9.16
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-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351755) is (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1Cl.

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

The InChIKey is MHQXUOOJDPVSTA-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H12Br2Cl3NO2S2/c24-15-7-12(8-16(25)21(15)31-11-13-3-1-2-4-17(13)27)9-20-22(30)29(23(32)33-20)19-6-5-14(26)10-18(19)28/h1-10H,11H2/b20-9-.

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

(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 664.66 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).