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

C25H20N4O2S — CID 108821169

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

(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (PubChem CID 108821169) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• PubChem CID: 108821169
• Molecular Formula: C25H20N4O2S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.13
• IUPAC Name: (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• SMILES: COc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C25H20N4O2S/c1-16-7-12-21-23(13-16)32-25(29-21)17-8-10-19(11-9-17)27-15-18(14-26)24(30)28-20-5-3-4-6-22(20)31-2/h3-13,15,27H,1-2H3,(H,28,30)/b18-15-
• InChIKey: IQBWOQRWIHXNQZ-SDXDJHTJSA-N
• XLogP: 5.74
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (CID 108821169) is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is IQBWOQRWIHXNQZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-7-12-21-23(13-16)32-25(29-21)17-8-10-19(11-9-17)27-15-18(14-26)24(30)28-20-5-3-4-6-22(20)31-2/h3-13,15,27H,1-2H3,(H,28,30)/b18-15-.

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

(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108821169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).