1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea

C27H30N6O5S2 — CID 174059590

About 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea

1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea (PubChem CID 174059590) has the molecular formula C27H30N6O5S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea
• PubChem CID: 174059590
• Molecular Formula: C27H30N6O5S2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.17
• IUPAC Name: 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea
• SMILES: CNC(=O)NCCCOc1ccc2nc(C(Cc3cccc(C(N)=NO)c3)NS(=O)(=O)c3ccccc3)sc2c1
• InChI: InChI=1S/C27H30N6O5S2/c1-29-27(34)30-13-6-14-38-20-11-12-22-24(17-20)39-26(31-22)23(33-40(36,37)21-9-3-2-4-10-21)16-18-7-5-8-19(15-18)25(28)32-35/h2-5,7-12,15,17,23,33,35H,6,13-14,16H2,1H3,(H2,28,32)(H2,29,30,34)
• InChIKey: BJDHRGWUYATUMB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 168.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea?

The IUPAC name of 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea (CID 174059590) is 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea.

What is the SMILES notation for 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea?

The canonical SMILES for 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea is CNC(=O)NCCCOc1ccc2nc(C(Cc3cccc(C(N)=NO)c3)NS(=O)(=O)c3ccccc3)sc2c1.

What is the InChIKey of 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea?

The InChIKey is BJDHRGWUYATUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S2/c1-29-27(34)30-13-6-14-38-20-11-12-22-24(17-20)39-26(31-22)23(33-40(36,37)21-9-3-2-4-10-21)16-18-7-5-8-19(15-18)25(28)32-35/h2-5,7-12,15,17,23,33,35H,6,13-14,16H2,1H3,(H2,28,32)(H2,29,30,34).

What are the key properties of 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea?

1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea has a molecular weight of 582.71 g/mol, XLogP of 3.35, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea is sourced from PubChem (CID 174059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).