tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate

C27H29F3N4O3S — CID 170693059

About tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 170693059) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 170693059
• Molecular Formula: C27H29F3N4O3S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.19
• IUPAC Name: tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN(CC(F)(F)F)C(=O)OC(C)(C)C)ccc23)c1
• InChI: InChI=1S/C27H29F3N4O3S/c1-17-7-5-8-18(13-17)20-15-34-21-10-9-19(14-22(21)38-24(34)32-20)23(35)31-11-6-12-33(16-27(28,29)30)25(36)37-26(2,3)4/h5,7-10,13-15H,6,11-12,16H2,1-4H3,(H,31,35)
• InChIKey: VUJYNEJYPQGBQG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 170693059) is tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate is Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN(CC(F)(F)F)C(=O)OC(C)(C)C)ccc23)c1.

What is the InChIKey of tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is VUJYNEJYPQGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-17-7-5-8-18(13-17)20-15-34-21-10-9-19(14-22(21)38-24(34)32-20)23(35)31-11-6-12-33(16-27(28,29)30)25(36)37-26(2,3)4/h5,7-10,13-15H,6,11-12,16H2,1-4H3,(H,31,35).

What are the key properties of tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate?

tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 546.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 170693059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).