2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one

C28H23N7O2S — CID 135728809

About 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135728809) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135728809
• Molecular Formula: C28H23N7O2S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/c2ccc(Cn3cnnc3)cc2)cc1
• InChI: InChI=1S/C28H23N7O2S/c1-18(31-21-11-7-19(8-12-21)15-34-16-29-30-17-34)25-26(20-9-13-22(37-2)14-10-20)33-35(27(25)36)28-32-23-5-3-4-6-24(23)38-28/h3-14,16-17,33H,15H2,1-2H3/b31-18+
• InChIKey: NTOCZHAOUWRIOM-FDAWAROLSA-N
• XLogP: 5.23
• TPSA: 102.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one (CID 135728809) is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/c2ccc(Cn3cnnc3)cc2)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?

The InChIKey is NTOCZHAOUWRIOM-FDAWAROLSA-N. The full InChI is InChI=1S/C28H23N7O2S/c1-18(31-21-11-7-19(8-12-21)15-34-16-29-30-17-34)25-26(20-9-13-22(37-2)14-10-20)33-35(27(25)36)28-32-23-5-3-4-6-24(23)38-28/h3-14,16-17,33H,15H2,1-2H3/b31-18+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 521.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135728809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).