tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate

C10H14N2O3S — CID 19605201

IUPACtert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(C=O)s1
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-5-8-11-4-7(6-13)16-8/h4,6H,5H2,1-3H3,(H,12,14)
InChIKeyJEBKJYMMWHDWQB-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate

tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 19605201) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate
PubChem CID19605201
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nametert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(C=O)s1
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-5-8-11-4-7(6-13)16-8/h4,6H,5H2,1-3H3,(H,12,14)
InChIKeyJEBKJYMMWHDWQB-UHFFFAOYSA-N
XLogP1.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate (CID 19605201) is tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ncc(C=O)s1.
What is the InChIKey of tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is JEBKJYMMWHDWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-5-8-11-4-7(6-13)16-8/h4,6H,5H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate?
tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 242.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-formyl-1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 19605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).