tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H26FN3O6S — CID 170794746

IUPACtert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O
InChIInChI=1S/C21H26FN3O6S/c1-20(2,3)30-18(28)25(19(29)31-21(4,5)6)15(13-11-12(22)7-8-14(13)26)16(27)24-17-23-9-10-32-17/h7-11,15,26H,1-6H3,(H,23,24,27)
InChIKeyQCFYBXAHYFRJIG-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170794746) has the molecular formula C21H26FN3O6S and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170794746
Molecular FormulaC21H26FN3O6S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC Nametert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O
InChIInChI=1S/C21H26FN3O6S/c1-20(2,3)30-18(28)25(19(29)31-21(4,5)6)15(13-11-12(22)7-8-14(13)26)16(27)24-17-23-9-10-32-17/h7-11,15,26H,1-6H3,(H,23,24,27)
InChIKeyQCFYBXAHYFRJIG-UHFFFAOYSA-N
XLogP4.84
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170794746) is tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O.
What is the InChIKey of tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QCFYBXAHYFRJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c1-20(2,3)30-18(28)25(19(29)31-21(4,5)6)15(13-11-12(22)7-8-14(13)26)16(27)24-17-23-9-10-32-17/h7-11,15,26H,1-6H3,(H,23,24,27).
What are the key properties of tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 467.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).