(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C22H16Cl2N2O3S — CID 30712768

About (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 30712768) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 30712768
• Molecular Formula: C22H16Cl2N2O3S
• Molecular Weight: 459.35 g/mol
• Exact Mass: 458.03
• IUPAC Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)/C=C/c3ccccc3Cl)nc12
• InChI: InChI=1S/C22H16Cl2N2O3S/c1-28-18-10-9-17(24)21-20(18)25-22(30-21)26(13-15-6-4-12-29-15)19(27)11-8-14-5-2-3-7-16(14)23/h2-12H,13H2,1H3/b11-8+
• InChIKey: YOJSFVBNDKOYGB-DHZHZOJOSA-N
• XLogP: 6.45
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.35
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 30712768) is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)/C=C/c3ccccc3Cl)nc12.

What is the InChIKey of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?

The InChIKey is YOJSFVBNDKOYGB-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c1-28-18-10-9-17(24)21-20(18)25-22(30-21)26(13-15-6-4-12-29-15)19(27)11-8-14-5-2-3-7-16(14)23/h2-12H,13H2,1H3/b11-8+.

What are the key properties of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 459.35 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 30712768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).