(5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C31H27Cl2N3OS — CID 98105743

About (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 98105743) has the molecular formula C31H27Cl2N3OS and a molecular weight of 560.55 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 98105743
• Molecular Formula: C31H27Cl2N3OS
• Molecular Weight: 560.55 g/mol
• Exact Mass: 559.13
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S/C(=N\c2ccccc2)N1C1CCCCC1
• InChI: InChI=1S/C31H27Cl2N3OS/c32-23-16-15-21(27(33)18-23)19-35-20-22(26-13-7-8-14-28(26)35)17-29-30(37)36(25-11-5-2-6-12-25)31(38-29)34-24-9-3-1-4-10-24/h1,3-4,7-10,13-18,20,25H,2,5-6,11-12,19H2/b29-17-,34-31-
• InChIKey: BWYUKPFJXRRMRM-QHYMBCHSSA-N
• XLogP: 8.93
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
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)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 98105743) is (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S/C(=N\c2ccccc2)N1C1CCCCC1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is BWYUKPFJXRRMRM-QHYMBCHSSA-N. The full InChI is InChI=1S/C31H27Cl2N3OS/c32-23-16-15-21(27(33)18-23)19-35-20-22(26-13-7-8-14-28(26)35)17-29-30(37)36(25-11-5-2-6-12-25)31(38-29)34-24-9-3-1-4-10-24/h1,3-4,7-10,13-18,20,25H,2,5-6,11-12,19H2/b29-17-,34-31-.

What are the key properties of (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 560.55 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 98105743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).