(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one

C26H28N2O4S — CID 130202318

About (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 130202318) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 130202318
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C/N=C2\S/C(=C\c3ccc4c(c3)OCCO4)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C26H28N2O4S/c1-30-21-10-7-18(8-11-21)17-27-26-28(20-5-3-2-4-6-20)25(29)24(33-26)16-19-9-12-22-23(15-19)32-14-13-31-22/h7-12,15-16,20H,2-6,13-14,17H2,1H3/b24-16-,27-26-
• InChIKey: QSAGVODUPXZJLA-LMTJQJACSA-N
• XLogP: 5.27
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one (CID 130202318) is (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one is COc1ccc(C/N=C2\S/C(=C\c3ccc4c(c3)OCCO4)C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one?

The InChIKey is QSAGVODUPXZJLA-LMTJQJACSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-30-21-10-7-18(8-11-21)17-27-26-28(20-5-3-2-4-6-20)25(29)24(33-26)16-19-9-12-22-23(15-19)32-14-13-31-22/h7-12,15-16,20H,2-6,13-14,17H2,1H3/b24-16-,27-26-.

What are the key properties of (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 464.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-methoxyphenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 130202318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).