tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate

C11H14N2O2S — CID 86630951

IUPACtert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESC#Cc1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C11H14N2O2S/c1-6-8-7(2)12-9(16-8)13-10(14)15-11(3,4)5/h1H,2-5H3,(H,12,13,14)
InChIKeyCXAWPZJPIZMTFR-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate

tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate (PubChem CID 86630951) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate
PubChem CID86630951
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Nametert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESC#Cc1sc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C11H14N2O2S/c1-6-8-7(2)12-9(16-8)13-10(14)15-11(3,4)5/h1H,2-5H3,(H,12,13,14)
InChIKeyCXAWPZJPIZMTFR-UHFFFAOYSA-N
XLogP2.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-cyano-4-methyl-1,3-thiazol-2-yl)carbamate
CID 75412064
Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[4-(difluoromethyl)-5-methyl-1,3-thiazol-2-yl]carbamate
CID 151355104
2,2,2-trifluoroethyl N-(dimethyl-1,3-thiazol-2-yl)carbamate
CID 53619519
tert-butyl N-{5-[(fluorosulfonyl)methyl]-4-methyl-1,3-thiazol-2-yl}carbamate
CID 165623461
tert-Butyl (4-ethynylthiazol-2-yl)carbamate
CID 45117847
tert-butyl N-(4,5-dimethyl-1,3-thiazol-2-yl)carbamate
CID 57855241
tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
CID 58327488
tert-butyl N-(5-amino-4-methyl-1,3-thiazol-2-yl)carbamate
CID 82342505
[2-(4,5-Dimethyl-thiazol-2-ylamino)-ethyl]-carbamic Acid Tert-Butyl Ester
CID 86597775
Carbamic acid, N-(5-iodo-4-methyl-2-thiazolyl)-, 1,1-dimethylethyl ester
CID 86630949
(4-Methyl-5-trimethylsilanylethynyl-thiazol-2-yl)-carbamic acid tert-butyl ester
CID 86630950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate (CID 86630951) is tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate is C#Cc1sc(NC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is CXAWPZJPIZMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-6-8-7(2)12-9(16-8)13-10(14)15-11(3,4)5/h1H,2-5H3,(H,12,13,14).
What are the key properties of tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 238.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-ethynyl-4-methyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 86630951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).