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

C27H19ClN2O3S — CID 17116589

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

(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17116589) has the molecular formula C27H19ClN2O3S and a molecular weight of 486.98 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17116589
• Molecular Formula: C27H19ClN2O3S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.08
• IUPAC Name: (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C27H19ClN2O3S/c1-32-24-13-8-18(27-30-21-4-2-3-5-25(21)34-27)16-22(24)29-26(31)15-12-20-11-14-23(33-20)17-6-9-19(28)10-7-17/h2-16H,1H3,(H,29,31)/b15-12+
• InChIKey: BPEDATSOWOUGMC-NTCAYCPXSA-N
• XLogP: 7.54
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
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 (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 17116589) is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is BPEDATSOWOUGMC-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H19ClN2O3S/c1-32-24-13-8-18(27-30-21-4-2-3-5-25(21)34-27)16-22(24)29-26(31)15-12-20-11-14-23(33-20)17-6-9-19(28)10-7-17/h2-16H,1H3,(H,29,31)/b15-12+.

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

(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 486.98 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17116589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).