3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C24H28N2O4S — CID 3605897

About 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3605897) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 3605897
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(C)ccc21
• InChI: InChI=1S/C24H28N2O4S/c1-6-12-26-18-11-10-16(5)13-21(18)31-24(26)25-23(27)17-14-19(28-7-2)22(30-9-4)20(15-17)29-8-3/h6,10-11,13-15H,1,7-9,12H2,2-5H3/b25-24-
• InChIKey: HRGXGMLEVHAHAL-IZHYLOQSSA-N
• XLogP: 5.13
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3605897) is 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cc(C)ccc21.

What is the InChIKey of 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is HRGXGMLEVHAHAL-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-12-26-18-11-10-16(5)13-21(18)31-24(26)25-23(27)17-14-19(28-7-2)22(30-9-4)20(15-17)29-8-3/h6,10-11,13-15H,1,7-9,12H2,2-5H3/b25-24-.

What are the key properties of 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 440.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3605897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).