(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide

C21H16Cl2N4OS — CID 30460762

About (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide (PubChem CID 30460762) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
• PubChem CID: 30460762
• Molecular Formula: C21H16Cl2N4OS
• Molecular Weight: 443.36 g/mol
• Exact Mass: 442.04
• IUPAC Name: (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1Cl)N(CCn1cccn1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C21H16Cl2N4OS/c22-16-6-2-1-5-15(16)9-10-19(28)27(14-13-26-12-4-11-24-26)21-25-20-17(23)7-3-8-18(20)29-21/h1-12H,13-14H2/b10-9+
• InChIKey: RMDILRKVLPKUBT-MDZDMXLPSA-N
• XLogP: 5.55
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.36
LogP ≤ 5	5.55
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-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide?

The IUPAC name of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide (CID 30460762) is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(CCn1cccn1)c1nc2c(Cl)cccc2s1.

What is the InChIKey of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide?

The InChIKey is RMDILRKVLPKUBT-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c22-16-6-2-1-5-15(16)9-10-19(28)27(14-13-26-12-4-11-24-26)21-25-20-17(23)7-3-8-18(20)29-21/h1-12H,13-14H2/b10-9+.

What are the key properties of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide?

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide has a molecular weight of 443.36 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 30460762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).