tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate

C33H39N5O4S2 — CID 168913436

About tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate (PubChem CID 168913436) has the molecular formula C33H39N5O4S2 and a molecular weight of 633.84 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
• PubChem CID: 168913436
• Molecular Formula: C33H39N5O4S2
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.24
• IUPAC Name: tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
• SMILES: [H]/N=C(\N)c1cccc(CC(NS(=O)(=C2CC2)c2ccccc2)c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)c1
• InChI: InChI=1S/C33H39N5O4S2/c1-33(2,3)42-32(39)36-17-8-18-41-24-13-16-27-29(21-24)43-31(37-27)28(20-22-9-7-10-23(19-22)30(34)35)38-44(40,26-14-15-26)25-11-5-4-6-12-25/h4-7,9-13,16,19,21,28H,8,14-15,17-18,20H2,1-3H3,(H3,34,35)(H,36,39)(H,38,40)
• InChIKey: SJSBILYSOYBZTE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 139.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate (CID 168913436) is tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate is [H]/N=C(\N)c1cccc(CC(NS(=O)(=C2CC2)c2ccccc2)c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)c1.

What is the InChIKey of tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?

The InChIKey is SJSBILYSOYBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S2/c1-33(2,3)42-32(39)36-17-8-18-41-24-13-16-27-29(21-24)43-31(37-27)28(20-22-9-7-10-23(19-22)30(34)35)38-44(40,26-14-15-26)25-11-5-4-6-12-25/h4-7,9-13,16,19,21,28H,8,14-15,17-18,20H2,1-3H3,(H3,34,35)(H,36,39)(H,38,40).

What are the key properties of tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?

tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate has a molecular weight of 633.84 g/mol, XLogP of 5.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate is sourced from PubChem (CID 168913436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).