tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate

C12H16N2O2S — CID 131701555

IUPACtert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate
SMILESCc1csc(C#CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N2O2S/c1-9-8-17-10(14-9)6-5-7-13-11(15)16-12(2,3)4/h8H,7H2,1-4H3,(H,13,15)
InChIKeyHDIXQHBANZIPCA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.33
Rot. Bonds1

About tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate

tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate (PubChem CID 131701555) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate
PubChem CID131701555
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nametert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate
SMILESCc1csc(C#CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N2O2S/c1-9-8-17-10(14-9)6-5-7-13-11(15)16-12(2,3)4/h8H,7H2,1-4H3,(H,13,15)
InChIKeyHDIXQHBANZIPCA-UHFFFAOYSA-N
XLogP2.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate (CID 131701555) is tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate is Cc1csc(C#CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate?
The InChIKey is HDIXQHBANZIPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-8-17-10(14-9)6-5-7-13-11(15)16-12(2,3)4/h8H,7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate has a molecular weight of 252.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynyl]carbamate is sourced from PubChem (CID 131701555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).