tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate

C31H35N5O6S2 — CID 174059543

About tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 174059543) has the molecular formula C31H35N5O6S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 174059543
• Molecular Formula: C31H35N5O6S2
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.20
• IUPAC Name: tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(COc2ccc3nc(C(Cc4cccc(C(N)=NO)c4)NS(=O)(=O)c4ccccc4)sc3c2)C1
• InChI: InChI=1S/C31H35N5O6S2/c1-31(2,3)42-30(37)36-17-21(18-36)19-41-23-12-13-25-27(16-23)43-29(33-25)26(35-44(39,40)24-10-5-4-6-11-24)15-20-8-7-9-22(14-20)28(32)34-38/h4-14,16,21,26,35,38H,15,17-19H2,1-3H3,(H2,32,34)
• InChIKey: DOSJHTYEPUNUSH-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 156.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate (CID 174059543) is tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ccc3nc(C(Cc4cccc(C(N)=NO)c4)NS(=O)(=O)c4ccccc4)sc3c2)C1.

What is the InChIKey of tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is DOSJHTYEPUNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O6S2/c1-31(2,3)42-30(37)36-17-21(18-36)19-41-23-12-13-25-27(16-23)43-29(33-25)26(35-44(39,40)24-10-5-4-6-11-24)15-20-8-7-9-22(14-20)28(32)34-38/h4-14,16,21,26,35,38H,15,17-19H2,1-3H3,(H2,32,34).

What are the key properties of tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate?

tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 174059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).