N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C25H30N6O4S2 — CID 22888635

About N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 22888635) has the molecular formula C25H30N6O4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 22888635
• Molecular Formula: C25H30N6O4S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C25H30N6O4S2/c1-16-10-12-17(13-11-16)37(34,35)31-15-5-8-20(31)23(33)29-19(7-4-14-28-25(26)27)22(32)24-30-18-6-2-3-9-21(18)36-24/h2-3,6,9-13,19-20H,4-5,7-8,14-15H2,1H3,(H,29,33)(H4,26,27,28)
• InChIKey: QOEVVCPANWUEBF-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 160.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 22888635) is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)cc1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is QOEVVCPANWUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S2/c1-16-10-12-17(13-11-16)37(34,35)31-15-5-8-20(31)23(33)29-19(7-4-14-28-25(26)27)22(32)24-30-18-6-2-3-9-21(18)36-24/h2-3,6,9-13,19-20H,4-5,7-8,14-15H2,1H3,(H,29,33)(H4,26,27,28).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 22888635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).