2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one

C26H26N6O2S2 — CID 135728810

About 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135728810) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135728810
• Molecular Formula: C26H26N6O2S2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/CCSCc2nc[nH]c2C)cc1
• InChI: InChI=1S/C26H26N6O2S2/c1-16-21(29-15-28-16)14-35-13-12-27-17(2)23-24(18-8-10-19(34-3)11-9-18)31-32(25(23)33)26-30-20-6-4-5-7-22(20)36-26/h4-11,15,31H,12-14H2,1-3H3,(H,28,29)/b27-17+
• InChIKey: UIOKRRHNDRLIJA-WPWMEQJKSA-N
• XLogP: 5.22
• TPSA: 100.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one (CID 135728810) is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/CCSCc2nc[nH]c2C)cc1.

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

The InChIKey is UIOKRRHNDRLIJA-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-16-21(29-15-28-16)14-35-13-12-27-17(2)23-24(18-8-10-19(34-3)11-9-18)31-32(25(23)33)26-30-20-6-4-5-7-22(20)36-26/h4-11,15,31H,12-14H2,1-3H3,(H,28,29)/b27-17+.

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

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 518.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).