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

C27H17BrClNO2S2 — CID 126356325

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

(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356325) has the molecular formula C27H17BrClNO2S2 and a molecular weight of 566.93 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356325
• Molecular Formula: C27H17BrClNO2S2
• Molecular Weight: 566.93 g/mol
• Exact Mass: 564.96
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)SC(=S)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H17BrClNO2S2/c28-22-14-18(10-13-24(22)32-16-17-8-11-20(29)12-9-17)15-25-26(31)30(27(33)34-25)23-7-3-5-19-4-1-2-6-21(19)23/h1-15H,16H2/b25-15-
• InChIKey: YLNHQNSCJUTEAX-MYYYXRDXSA-N
• XLogP: 8.24
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.93
LogP ≤ 5	8.24
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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356325) is (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)SC(=S)N1c1cccc2ccccc12.

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

The InChIKey is YLNHQNSCJUTEAX-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H17BrClNO2S2/c28-22-14-18(10-13-24(22)32-16-17-8-11-20(29)12-9-17)15-25-26(31)30(27(33)34-25)23-7-3-5-19-4-1-2-6-21(19)23/h1-15H,16H2/b25-15-.

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

(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.93 g/mol, XLogP of 8.24, 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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).