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

C26H20ClN3O3S2 — CID 4584400

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

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 4584400) has the molecular formula C26H20ClN3O3S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
• PubChem CID: 4584400
• Molecular Formula: C26H20ClN3O3S2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.06
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
• SMILES: COc1ccc(C=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C26H20ClN3O3S2/c1-32-22-12-7-16(14-23(22)33-2)13-19-21(15-34-18-10-8-17(27)9-11-18)29-30(25(19)31)26-28-20-5-3-4-6-24(20)35-26/h3-14H,15H2,1-2H3
• InChIKey: ZHNDOZHLAXWEQO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	6.55
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-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one (CID 4584400) is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one is COc1ccc(C=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1OC.

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

The InChIKey is ZHNDOZHLAXWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S2/c1-32-22-12-7-16(14-23(22)33-2)13-19-21(15-34-18-10-8-17(27)9-11-18)29-30(25(19)31)26-28-20-5-3-4-6-24(20)35-26/h3-14H,15H2,1-2H3.

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

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 522.05 g/mol, XLogP of 6.55, 7 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-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 4584400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).