tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride

C27H36ClN3O7S — CID 143732290

About tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride

tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride (PubChem CID 143732290) has the molecular formula C27H36ClN3O7S and a molecular weight of 582.12 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride
• PubChem CID: 143732290
• Molecular Formula: C27H36ClN3O7S
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.20
• IUPAC Name: tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride
• SMILES: COC(CNC(=O)c1cccc(CCN(CCc2ccc(O)c3[nH]c(=O)sc23)C(=O)OC(C)(C)C)c1)OC.Cl
• InChI: InChI=1S/C27H35N3O7S.ClH/c1-27(2,3)37-26(34)30(14-12-18-9-10-20(31)22-23(18)38-25(33)29-22)13-11-17-7-6-8-19(15-17)24(32)28-16-21(35-4)36-5;/h6-10,15,21,31H,11-14,16H2,1-5H3,(H,28,32)(H,29,33);1H
• InChIKey: BXVOFVMNUZGNNM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 130.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride?

The IUPAC name of tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride (CID 143732290) is tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride?

The canonical SMILES for tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride is COC(CNC(=O)c1cccc(CCN(CCc2ccc(O)c3[nH]c(=O)sc23)C(=O)OC(C)(C)C)c1)OC.Cl.

What is the InChIKey of tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride?

The InChIKey is BXVOFVMNUZGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7S.ClH/c1-27(2,3)37-26(34)30(14-12-18-9-10-20(31)22-23(18)38-25(33)29-22)13-11-17-7-6-8-19(15-17)24(32)28-16-21(35-4)36-5;/h6-10,15,21,31H,11-14,16H2,1-5H3,(H,28,32)(H,29,33);1H.

What are the key properties of tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride?

tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride has a molecular weight of 582.12 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 143732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).