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

C27H21BrClN3OS — CID 137118871

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

(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137118871) has the molecular formula C27H21BrClN3OS and a molecular weight of 550.91 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137118871
• Molecular Formula: C27H21BrClN3OS
• Molecular Weight: 550.91 g/mol
• Exact Mass: 549.03
• IUPAC Name: (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)S1
• InChI: InChI=1S/C27H21BrClN3OS/c1-16-13-20(29)11-12-23(16)30-27-31-26(33)25(34-27)14-22-17(2)32(24-6-4-3-5-21(22)24)15-18-7-9-19(28)10-8-18/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-
• InChIKey: GKESYQMKOLBUIL-QFEZKATASA-N
• XLogP: 7.61
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.91
LogP ≤ 5	7.61
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)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137118871) is (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)S1.

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

The InChIKey is GKESYQMKOLBUIL-QFEZKATASA-N. The full InChI is InChI=1S/C27H21BrClN3OS/c1-16-13-20(29)11-12-23(16)30-27-31-26(33)25(34-27)14-22-17(2)32(24-6-4-3-5-21(22)24)15-18-7-9-19(28)10-8-18/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-.

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

(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 550.91 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).