N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C22H21ClN4OS2 — CID 74912418

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 74912418) has the molecular formula C22H21ClN4OS2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 74912418
• Molecular Formula: C22H21ClN4OS2
• Molecular Weight: 457.02 g/mol
• Exact Mass: 456.08
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: Cc1cc(C)n(CCN(C(=O)C=Cc2cccs2)c2nc3c(C)c(Cl)ccc3s2)n1
• InChI: InChI=1S/C22H21ClN4OS2/c1-14-13-15(2)27(25-14)11-10-26(20(28)9-6-17-5-4-12-29-17)22-24-21-16(3)18(23)7-8-19(21)30-22/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: PLKSUXJTGWOBQF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 74912418) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is Cc1cc(C)n(CCN(C(=O)C=Cc2cccs2)c2nc3c(C)c(Cl)ccc3s2)n1.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is PLKSUXJTGWOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS2/c1-14-13-15(2)27(25-14)11-10-26(20(28)9-6-17-5-4-12-29-17)22-24-21-16(3)18(23)7-8-19(21)30-22/h4-9,12-13H,10-11H2,1-3H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 457.02 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 74912418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).