tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate

C9H11FN2O3S — CID 172719790

IUPACtert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)F)cs1
InChIInChI=1S/C9H11FN2O3S/c1-9(2,3)15-8(14)12-7-11-5(4-16-7)6(10)13/h4H,1-3H3,(H,11,12,14)
InChIKeyGISYLDZUBQASPO-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate

tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate (PubChem CID 172719790) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate
PubChem CID172719790
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Nametert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)F)cs1
InChIInChI=1S/C9H11FN2O3S/c1-9(2,3)15-8(14)12-7-11-5(4-16-7)6(10)13/h4H,1-3H3,(H,11,12,14)
InChIKeyGISYLDZUBQASPO-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-1,3-thiazole-4-carboxylic acid, N-BOC protected
CID 1502051
tert-butyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117839
Ethyl 2-((tert-butoxycarbonyl)amino)-1,3-thiazole-4-carboxylate
CID 22280595
Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
tert-Butyl (4-(difluoromethyl)thiazol-2-yl)carbamate
CID 45117843
t-Butyl [4-(fluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 59570990
tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
CID 130441269
tert-butyl N-(5-fluoro-4-formyl-1,3-thiazol-2-yl)carbamate
CID 140741428
tert-butyl N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 156815064
tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
CID 157350196
2-Acetamido-1,3-thiazole-4-carbonyl fluoride
CID 172834640
2,2,2-trifluoroethyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate
CID 65173707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate (CID 172719790) is tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(C(=O)F)cs1.
What is the InChIKey of tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is GISYLDZUBQASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c1-9(2,3)15-8(14)12-7-11-5(4-16-7)6(10)13/h4H,1-3H3,(H,11,12,14).
What are the key properties of tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 246.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 172719790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).