(5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C30H27Cl2N3O4S — CID 137144408

About (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137144408) has the molecular formula C30H27Cl2N3O4S and a molecular weight of 596.54 g/mol. Its IUPAC name is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137144408
• Molecular Formula: C30H27Cl2N3O4S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.11
• IUPAC Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C30H27Cl2N3O4S/c1-38-26-15-20(16-27-28(36)34-30(40-27)33-22-10-11-23(31)24(32)17-22)7-12-25(26)39-18-19-5-8-21(9-6-19)29(37)35-13-3-2-4-14-35/h5-12,15-17H,2-4,13-14,18H2,1H3,(H,33,34,36)/b27-16-
• InChIKey: UKUUSJJBHBTSSE-YUMHPJSZSA-N
• XLogP: 7.10
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137144408) is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1.

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

The InChIKey is UKUUSJJBHBTSSE-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4S/c1-38-26-15-20(16-27-28(36)34-30(40-27)33-22-10-11-23(31)24(32)17-22)7-12-25(26)39-18-19-5-8-21(9-6-19)29(37)35-13-3-2-4-14-35/h5-12,15-17H,2-4,13-14,18H2,1H3,(H,33,34,36)/b27-16-.

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

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 596.54 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137144408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).