(5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one

C24H21N3O3S — CID 11258992

About (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 11258992) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one
• PubChem CID: 11258992
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one
• SMILES: C/N=C1\S/C(=C\c2ccccc2)C(=O)N1c1c(C)noc1/C=C/c1ccc(OC)cc1
• InChI: InChI=1S/C24H21N3O3S/c1-16-22(20(30-26-16)14-11-17-9-12-19(29-3)13-10-17)27-23(28)21(31-24(27)25-2)15-18-7-5-4-6-8-18/h4-15H,1-3H3/b14-11+,21-15-,25-24-
• InChIKey: RQQONIPEWNDSCJ-WVVLFRODSA-N
• XLogP: 5.27
• TPSA: 67.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
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)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one (CID 11258992) is (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\S/C(=C\c2ccccc2)C(=O)N1c1c(C)noc1/C=C/c1ccc(OC)cc1.

What is the InChIKey of (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one?

The InChIKey is RQQONIPEWNDSCJ-WVVLFRODSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16-22(20(30-26-16)14-11-17-9-12-19(29-3)13-10-17)27-23(28)21(31-24(27)25-2)15-18-7-5-4-6-8-18/h4-15H,1-3H3/b14-11+,21-15-,25-24-.

What are the key properties of (5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one?

(5Z)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 431.52 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)-5-benzylidene-3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 11258992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).