(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

C26H20N4O3S — CID 108841624

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (PubChem CID 108841624) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• PubChem CID: 108841624
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCc4ccc5c(c4)OCO5)cc3)sc2c1
• InChI: InChI=1S/C26H20N4O3S/c1-16-2-8-21-24(10-16)34-26(30-21)18-4-6-20(7-5-18)28-14-19(12-27)25(31)29-13-17-3-9-22-23(11-17)33-15-32-22/h2-11,14,28H,13,15H2,1H3,(H,29,31)/b19-14-
• InChIKey: WKEWXOOTVBAKDO-RGEXLXHISA-N
• XLogP: 5.14
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (CID 108841624) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCc4ccc5c(c4)OCO5)cc3)sc2c1.

What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The InChIKey is WKEWXOOTVBAKDO-RGEXLXHISA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-16-2-8-21-24(10-16)34-26(30-21)18-4-6-20(7-5-18)28-14-19(12-27)25(31)29-13-17-3-9-22-23(11-17)33-15-32-22/h2-11,14,28H,13,15H2,1H3,(H,29,31)/b19-14-.

What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide has a molecular weight of 468.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108841624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).