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

C24H19ClN2O3S — CID 2789342

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

N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 2789342) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 2789342
• Molecular Formula: C24H19ClN2O3S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.08
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H19ClN2O3S/c1-29-21-14-16(8-12-20(21)30-15-17-6-10-18(25)11-7-17)9-13-23(28)27-24-26-19-4-2-3-5-22(19)31-24/h2-14H,15H2,1H3,(H,26,27,28)
• InChIKey: HDOAQEJINUUQEF-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	6.19
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 N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 2789342) is N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is HDOAQEJINUUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-29-21-14-16(8-12-20(21)30-15-17-6-10-18(25)11-7-17)9-13-23(28)27-24-26-19-4-2-3-5-22(19)31-24/h2-14H,15H2,1H3,(H,26,27,28).

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

N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 450.95 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 2789342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).