2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one

C29H26ClN5OS2 — CID 4099025

About 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one (PubChem CID 4099025) has the molecular formula C29H26ClN5OS2 and a molecular weight of 560.15 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
• PubChem CID: 4099025
• Molecular Formula: C29H26ClN5OS2
• Molecular Weight: 560.15 g/mol
• Exact Mass: 559.13
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
• SMILES: CC(=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H26ClN5OS2/c1-20(33-15-17-34(18-16-33)22-7-3-2-4-8-22)27-25(19-37-23-13-11-21(30)12-14-23)32-35(28(27)36)29-31-24-9-5-6-10-26(24)38-29/h2-14H,15-19H2,1H3
• InChIKey: OIOFWZFQBJCCPQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 52.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.15
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one (CID 4099025) is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one is CC(=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one?

The InChIKey is OIOFWZFQBJCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5OS2/c1-20(33-15-17-34(18-16-33)22-7-3-2-4-8-22)27-25(19-37-23-13-11-21(30)12-14-23)32-35(28(27)36)29-31-24-9-5-6-10-26(24)38-29/h2-14H,15-19H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one has a molecular weight of 560.15 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one is sourced from PubChem (CID 4099025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).