(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C26H19ClFN3OS — CID 137077330

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137077330) has the molecular formula C26H19ClFN3OS and a molecular weight of 475.98 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137077330
• Molecular Formula: C26H19ClFN3OS
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.09
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S1
• InChI: InChI=1S/C26H19ClFN3OS/c1-16-20(27)9-6-11-22(16)29-26-30-25(32)24(33-26)13-18-15-31(23-12-5-3-8-19(18)23)14-17-7-2-4-10-21(17)28/h2-13,15H,14H2,1H3,(H,29,30,32)/b24-13+
• InChIKey: GCMYLTMAQLVGDP-ZMOGYAJESA-N
• XLogP: 6.68
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137077330) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S1.

What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GCMYLTMAQLVGDP-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H19ClFN3OS/c1-16-20(27)9-6-11-22(16)29-26-30-25(32)24(33-26)13-18-15-31(23-12-5-3-8-19(18)23)14-17-7-2-4-10-21(17)28/h2-13,15H,14H2,1H3,(H,29,30,32)/b24-13+.

What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 475.98 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).