6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

C24H27N3O4S2 — CID 46384927

About 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 46384927) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
• PubChem CID: 46384927
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
• SMILES: Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1
• InChI: InChI=1S/C24H27N3O4S2/c1-17(2)27-21-10-9-20(16-22(21)32-24(27)29)33(30,31)26-14-12-25(13-15-26)23(28)11-8-19-6-4-18(3)5-7-19/h4-11,16-17H,12-15H2,1-3H3/b11-8+
• InChIKey: CRHAMLIMEGBENE-DHZHZOJOSA-N
• XLogP: 3.50
• TPSA: 79.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	3.50
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-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?

The IUPAC name of 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (CID 46384927) is 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.

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

The canonical SMILES for 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1.

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

The InChIKey is CRHAMLIMEGBENE-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-17(2)27-21-10-9-20(16-22(21)32-24(27)29)33(30,31)26-14-12-25(13-15-26)23(28)11-8-19-6-4-18(3)5-7-19/h4-11,16-17H,12-15H2,1-3H3/b11-8+.

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

6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 485.63 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 46384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).