3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C31H37N5O2S — CID 5095072

About 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 5095072) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 5095072
• Molecular Formula: C31H37N5O2S
• Molecular Weight: 543.74 g/mol
• Exact Mass: 543.27
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-n1c(C)nc2ccccc2c1=O
• InChI: InChI=1S/C31H37N5O2S/c1-20-18-23(21(2)35(20)36-22(3)32-27-17-11-10-16-26(27)29(36)37)19-28-30(38)34(25-14-8-5-9-15-25)31(39-28)33-24-12-6-4-7-13-24/h10-11,16-19,24-25H,4-9,12-15H2,1-3H3/b28-19?,33-31-
• InChIKey: CKDXNPFFSRFTCY-IAOKTQQESA-N
• XLogP: 6.37
• TPSA: 72.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.74
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 5095072) is 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-n1c(C)nc2ccccc2c1=O.

What is the InChIKey of 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is CKDXNPFFSRFTCY-IAOKTQQESA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-20-18-23(21(2)35(20)36-22(3)32-27-17-11-10-16-26(27)29(36)37)19-28-30(38)34(25-14-8-5-9-15-25)31(39-28)33-24-12-6-4-7-13-24/h10-11,16-19,24-25H,4-9,12-15H2,1-3H3/b28-19?,33-31-.

What are the key properties of 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 543.74 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5095072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).