6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one

C23H24ClN3O4S2 — CID 71843396

About 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one

6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (PubChem CID 71843396) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
• PubChem CID: 71843396
• Molecular Formula: C23H24ClN3O4S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.09
• IUPAC Name: 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
• SMILES: CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)C=Cc4ccccc4Cl)CC3)ccc21
• InChI: InChI=1S/C23H24ClN3O4S2/c1-2-11-27-20-9-8-18(16-21(20)32-23(27)29)33(30,31)26-14-12-25(13-15-26)22(28)10-7-17-5-3-4-6-19(17)24/h3-10,16H,2,11-15H2,1H3
• InChIKey: JWTGLZXRBYADBS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 79.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	3.67
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 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?

The IUPAC name of 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (CID 71843396) is 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)C=Cc4ccccc4Cl)CC3)ccc21.

What is the InChIKey of 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?

The InChIKey is JWTGLZXRBYADBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-2-11-27-20-9-8-18(16-21(20)32-23(27)29)33(30,31)26-14-12-25(13-15-26)22(28)10-7-17-5-3-4-6-19(17)24/h3-10,16H,2,11-15H2,1H3.

What are the key properties of 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?

6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one has a molecular weight of 506.05 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71843396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).