N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide

C24H19Cl2N3O3S — CID 23100053

About N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide

N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 23100053) has the molecular formula C24H19Cl2N3O3S and a molecular weight of 500.41 g/mol. Its IUPAC name is N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 23100053
• Molecular Formula: C24H19Cl2N3O3S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.05
• IUPAC Name: N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2s1
• InChI: InChI=1S/C24H19Cl2N3O3S/c1-2-3-22(30)29-24-28-19-7-4-17(13-21(19)33-24)27-23(31)9-6-18-5-8-20(32-18)14-10-15(25)12-16(26)11-14/h4-13H,2-3H2,1H3,(H,27,31)(H,28,29,30)/b9-6+
• InChIKey: XGASPZMASDLKFY-RMKNXTFCSA-N
• XLogP: 7.25
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide (CID 23100053) is N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2s1.

What is the InChIKey of N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is XGASPZMASDLKFY-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S/c1-2-3-22(30)29-24-28-19-7-4-17(13-21(19)33-24)27-23(31)9-6-18-5-8-20(32-18)14-10-15(25)12-16(26)11-14/h4-13H,2-3H2,1H3,(H,27,31)(H,28,29,30)/b9-6+.

What are the key properties of N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide?

N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 500.41 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 23100053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).