N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide

C31H30N4O4S2 — CID 155558530

About N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide

N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide (PubChem CID 155558530) has the molecular formula C31H30N4O4S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide
• PubChem CID: 155558530
• Molecular Formula: C31H30N4O4S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.17
• IUPAC Name: N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide
• SMILES: C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)cc2)o1
• InChI: InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-13-8-9-14-29(26)40-31)27-20-21-28(39-27)24-16-18-25(19-17-24)41(37,38)35-30(36)15-7-3-6-12-23-10-4-2-5-11-23/h2,4-5,8-11,13-14,16-21H,3,6-7,12,15H2,1H3,(H,32,34)(H,35,36)/b33-22+
• InChIKey: PYHRVAJESAVFLT-STKMKYKTSA-N
• XLogP: 7.00
• TPSA: 113.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide?

The IUPAC name of N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide (CID 155558530) is N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide.

What is the SMILES notation for N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide?

The canonical SMILES for N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide is C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)cc2)o1.

What is the InChIKey of N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide?

The InChIKey is PYHRVAJESAVFLT-STKMKYKTSA-N. The full InChI is InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-13-8-9-14-29(26)40-31)27-20-21-28(39-27)24-16-18-25(19-17-24)41(37,38)35-30(36)15-7-3-6-12-23-10-4-2-5-11-23/h2,4-5,8-11,13-14,16-21H,3,6-7,12,15H2,1H3,(H,32,34)(H,35,36)/b33-22+.

What are the key properties of N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide?

N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide has a molecular weight of 586.74 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide is sourced from PubChem (CID 155558530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).