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

C10H12N2O2S — CID 45117847

IUPACtert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate
SMILESC#Cc1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H12N2O2S/c1-5-7-6-15-8(11-7)12-9(13)14-10(2,3)4/h1,6H,2-4H3,(H,11,12,13)
InChIKeyTTWIHIZDTREMDV-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.47
Rot. Bonds1

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

tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate (PubChem CID 45117847) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate
PubChem CID45117847
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Nametert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate
SMILESC#Cc1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H12N2O2S/c1-5-7-6-15-8(11-7)12-9(13)14-10(2,3)4/h1,6H,2-4H3,(H,11,12,13)
InChIKeyTTWIHIZDTREMDV-UHFFFAOYSA-N
XLogP2.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.47
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-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117839
Tert-butyl (4-(aminomethyl)thiazol-2-yl)carbamate
CID 53397224
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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 156815064
tert-butyl N-(4-carbonofluoridoyl-1,3-thiazol-2-yl)carbamate
CID 172719790
2-Carbethoxyamino-4-methylthiazole
CID 4162372
methyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 4345486
tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 20623866
prop-1-en-2-yl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 20719833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate (CID 45117847) is tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate is C#Cc1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is TTWIHIZDTREMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-5-7-6-15-8(11-7)12-9(13)14-10(2,3)4/h1,6H,2-4H3,(H,11,12,13).
What are the key properties of tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 224.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethynyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 45117847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).