(5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C25H22BrClN2O2S — CID 124532064

About (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 124532064) has the molecular formula C25H22BrClN2O2S and a molecular weight of 529.89 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• PubChem CID: 124532064
• Molecular Formula: C25H22BrClN2O2S
• Molecular Weight: 529.89 g/mol
• Exact Mass: 528.03
• IUPAC Name: (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• SMILES: CC/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1CC
• InChI: InChI=1S/C25H22BrClN2O2S/c1-3-28-25-29(4-2)24(30)22(32-25)14-16-12-20(26)23(21(27)13-16)31-15-18-10-7-9-17-8-5-6-11-19(17)18/h5-14H,3-4,15H2,1-2H3/b22-14-,28-25+
• InChIKey: KNLLUEWLIZUWNF-NAZNCCOQSA-N
• XLogP: 7.15
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 124532064) is (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1CC.

What is the InChIKey of (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The InChIKey is KNLLUEWLIZUWNF-NAZNCCOQSA-N. The full InChI is InChI=1S/C25H22BrClN2O2S/c1-3-28-25-29(4-2)24(30)22(32-25)14-16-12-20(26)23(21(27)13-16)31-15-18-10-7-9-17-8-5-6-11-19(17)18/h5-14H,3-4,15H2,1-2H3/b22-14-,28-25+.

What are the key properties of (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 529.89 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 124532064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).