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

C26H19ClFN3OS — CID 137117399

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137117399) 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-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137117399
• Molecular Formula: C26H19ClFN3OS
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.09
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S1
• InChI: InChI=1S/C26H19ClFN3OS/c1-16-21(27)6-3-7-22(16)29-26-30-25(32)24(33-26)14-17-8-9-23-19(12-17)10-11-31(23)15-18-4-2-5-20(28)13-18/h2-14H,15H2,1H3,(H,29,30,32)/b24-14+
• InChIKey: CMVTXGOJZKDKJN-ZVHZXABRSA-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-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 137117399) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S1.

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

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

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-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-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).