(Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C26H26N4O3S — CID 55505381

About (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 55505381) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• PubChem CID: 55505381
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• SMILES: COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1C
• InChI: InChI=1S/C26H26N4O3S/c1-16-11-19(18(3)30(16)17(2)15-32-4)12-20(13-27)25(31)28-14-21-9-10-23(33-21)26-29-22-7-5-6-8-24(22)34-26/h5-12,17H,14-15H2,1-4H3,(H,28,31)/b20-12-
• InChIKey: ALIJMYOYDPTSKU-NDENLUEZSA-N
• XLogP: 5.41
• TPSA: 93.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 55505381) is (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1C.

What is the InChIKey of (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The InChIKey is ALIJMYOYDPTSKU-NDENLUEZSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-16-11-19(18(3)30(16)17(2)15-32-4)12-20(13-27)25(31)28-14-21-9-10-23(33-21)26-29-22-7-5-6-8-24(22)34-26/h5-12,17H,14-15H2,1-4H3,(H,28,31)/b20-12-.

What are the key properties of (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

(Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 474.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 55505381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).