3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide

C24H19Cl2N3O3S — CID 3987720

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 3987720) has the molecular formula C24H19Cl2N3O3S and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 3987720
• Molecular Formula: C24H19Cl2N3O3S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.05
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1nc2ccc(N3CCOCC3)cc2s1
• InChI: InChI=1S/C24H19Cl2N3O3S/c25-18-3-1-2-17(23(18)26)20-8-5-16(32-20)6-9-22(30)28-24-27-19-7-4-15(14-21(19)33-24)29-10-12-31-13-11-29/h1-9,14H,10-13H2,(H,27,28,30)
• InChIKey: VKDJBAKYIGEQRI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 3987720) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1nc2ccc(N3CCOCC3)cc2s1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is VKDJBAKYIGEQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S/c25-18-3-1-2-17(23(18)26)20-8-5-16(32-20)6-9-22(30)28-24-27-19-7-4-15(14-21(19)33-24)29-10-12-31-13-11-29/h1-9,14H,10-13H2,(H,27,28,30).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 500.41 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3987720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).