2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C27H25N3O4S2 — CID 27443196

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 27443196) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 27443196
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4s3)[C@H](c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C27H25N3O4S2/c1-32-18-13-11-17(12-14-18)21-15-22(19-7-6-9-23(33-2)26(19)34-3)30(29-21)25(31)16-35-27-28-20-8-4-5-10-24(20)36-27/h4-14,22H,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: IFXRZGJUMHNJOA-QFIPXVFZSA-N
• XLogP: 5.79
• TPSA: 73.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 27443196) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3nc4ccccc4s3)[C@H](c3cccc(OC)c3OC)C2)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is IFXRZGJUMHNJOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-32-18-13-11-17(12-14-18)21-15-22(19-7-6-9-23(33-2)26(19)34-3)30(29-21)25(31)16-35-27-28-20-8-4-5-10-24(20)36-27/h4-14,22H,15-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 519.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 27443196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).