tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate

C9H12ClFN2O2S — CID 59570820

IUPACtert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCl)c(F)s1
InChIInChI=1S/C9H12ClFN2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyUGBUKAXQXCFVOQ-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate (PubChem CID 59570820) has the molecular formula C9H12ClFN2O2S and a molecular weight of 266.73 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate
PubChem CID59570820
Molecular FormulaC9H12ClFN2O2S
Molecular Weight266.73 g/mol
Exact Mass266.03
IUPAC Nametert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCl)c(F)s1
InChIInChI=1S/C9H12ClFN2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyUGBUKAXQXCFVOQ-UHFFFAOYSA-N
XLogP3.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
t-Butyl [4-(fluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 59570990
tert-butyl N-[5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 165921596
tert-Butyl (4-(chloromethyl)thiazol-2-yl)carbamate
CID 45117840
tert-butyl N-(5-amino-4-methyl-1,3-thiazol-2-yl)carbamate
CID 82342505
Carbamic acid, N-(5-iodo-4-methyl-2-thiazolyl)-, 1,1-dimethylethyl ester
CID 86630949
tert-Butyl (4-methyl-5-(tributylstannyl)thiazol-2-yl)carbamate
CID 139270918
2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
CID 108745944
butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
CID 108745945
tert-Butyl (4-(chloromethyl)-5-methylthiazol-2-yl)carbamate
CID 133063170
tert-butyl N-(5-chloro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 148892779
tert-butyl N-(4-methyl-5-sulfanyl-1,3-thiazol-2-yl)carbamate
CID 165620158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate (CID 59570820) is tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CCl)c(F)s1.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate?
The InChIKey is UGBUKAXQXCFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate has a molecular weight of 266.73 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)-5-fluoro-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 59570820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).