(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C29H23ClN2O3S — CID 137136507

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136507) has the molecular formula C29H23ClN2O3S and a molecular weight of 515.03 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137136507
• Molecular Formula: C29H23ClN2O3S
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.11
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C29H23ClN2O3S/c1-18-23(30)8-5-9-24(18)31-29-32-28(33)27(36-29)16-19-11-13-25(26(15-19)34-2)35-17-20-10-12-21-6-3-4-7-22(21)14-20/h3-16H,17H2,1-2H3,(H,31,32,33)/b27-16+
• InChIKey: GCCGMKIMBMVLSJ-JVWAILMASA-N
• XLogP: 7.28
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137136507) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GCCGMKIMBMVLSJ-JVWAILMASA-N. The full InChI is InChI=1S/C29H23ClN2O3S/c1-18-23(30)8-5-9-24(18)31-29-32-28(33)27(36-29)16-19-11-13-25(26(15-19)34-2)35-17-20-10-12-21-6-3-4-7-22(21)14-20/h3-16H,17H2,1-2H3,(H,31,32,33)/b27-16+.

What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 515.03 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).