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

C27H21ClFN3OS — CID 137064592

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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064592) has the molecular formula C27H21ClFN3OS and a molecular weight of 490.00 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137064592
• Molecular Formula: C27H21ClFN3OS
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.11
• IUPAC Name: (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4cccc(F)c4)c4ccccc34)S2)cc1Cl
• InChI: InChI=1S/C27H21ClFN3OS/c1-16-10-11-20(13-23(16)28)30-27-31-26(33)25(34-27)14-22-17(2)32(24-9-4-3-8-21(22)24)15-18-6-5-7-19(29)12-18/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-
• InChIKey: IIMBKHJNTHVWBU-QFEZKATASA-N
• XLogP: 6.99
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	6.99
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 (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137064592) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4cccc(F)c4)c4ccccc34)S2)cc1Cl.

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

The InChIKey is IIMBKHJNTHVWBU-QFEZKATASA-N. The full InChI is InChI=1S/C27H21ClFN3OS/c1-16-10-11-20(13-23(16)28)30-27-31-26(33)25(34-27)14-22-17(2)32(24-9-4-3-8-21(22)24)15-18-6-5-7-19(29)12-18/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-.

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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 490.00 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).