3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C24H21ClFN3O3S2 — CID 100751144

About 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 100751144) has the molecular formula C24H21ClFN3O3S2 and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
• PubChem CID: 100751144
• Molecular Formula: C24H21ClFN3O3S2
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.07
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
• SMILES: O=c1sc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H21ClFN3O3S2/c25-18-7-5-17(6-8-18)16-29-22-10-9-19(15-23(22)33-24(29)30)34(31,32)28-13-11-27(12-14-28)21-4-2-1-3-20(21)26/h1-10,15H,11-14,16H2
• InChIKey: MAIXOSBOOMSJKS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 62.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 100751144) is 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is O=c1sc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is MAIXOSBOOMSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S2/c25-18-7-5-17(6-8-18)16-29-22-10-9-19(15-23(22)33-24(29)30)34(31,32)28-13-11-27(12-14-28)21-4-2-1-3-20(21)26/h1-10,15H,11-14,16H2.

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

3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 518.04 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100751144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).