ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

C26H27F3N2O6S — CID 91201696

About ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 91201696) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
• PubChem CID: 91201696
• Molecular Formula: C26H27F3N2O6S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.15
• IUPAC Name: ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)C4CC4)ccc32)cc1)OCC(F)(F)F
• InChI: InChI=1S/C26H27F3N2O6S/c1-2-35-24(32)21(37-15-26(27,28)29)13-16-3-8-19(9-4-16)36-12-11-31-20-10-7-18(14-22(20)38-25(31)33)23(30-34)17-5-6-17/h3-4,7-10,14,17,21,23H,2,5-6,11-13,15H2,1H3
• InChIKey: RWMRTYGHAWTGTA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The IUPAC name of ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (CID 91201696) is ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The canonical SMILES for ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)C4CC4)ccc32)cc1)OCC(F)(F)F.

What is the InChIKey of ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The InChIKey is RWMRTYGHAWTGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c1-2-35-24(32)21(37-15-26(27,28)29)13-16-3-8-19(9-4-16)36-12-11-31-20-10-7-18(14-22(20)38-25(31)33)23(30-34)17-5-6-17/h3-4,7-10,14,17,21,23H,2,5-6,11-13,15H2,1H3.

What are the key properties of ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 552.57 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[6-[cyclopropyl(nitroso)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 91201696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).