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

C26H15Cl3N2O2S — CID 4675727

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

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4675727) has the molecular formula C26H15Cl3N2O2S and a molecular weight of 525.84 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4675727
• Molecular Formula: C26H15Cl3N2O2S
• Molecular Weight: 525.84 g/mol
• Exact Mass: 523.99
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C26H15Cl3N2O2S/c27-19-11-8-15(14-18(19)26-31-21-6-1-2-7-23(21)34-26)30-24(32)13-10-16-9-12-22(33-16)17-4-3-5-20(28)25(17)29/h1-14H,(H,30,32)
• InChIKey: LXOLDQHAGZLCHF-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 4675727) is N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1.

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

The InChIKey is LXOLDQHAGZLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl3N2O2S/c27-19-11-8-15(14-18(19)26-31-21-6-1-2-7-23(21)34-26)30-24(32)13-10-16-9-12-22(33-16)17-4-3-5-20(28)25(17)29/h1-14H,(H,30,32).

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

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 525.84 g/mol, XLogP of 8.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4675727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).