tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate

C9H12N2O3S — CID 139271036

IUPACtert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1C=O
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-6(4-12)15-5-10-7/h4-5H,1-3H3,(H,11,13)
InChIKeyFARXQHJGOCNJGT-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate

tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate (PubChem CID 139271036) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate
PubChem CID139271036
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nametert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1C=O
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-6(4-12)15-5-10-7/h4-5H,1-3H3,(H,11,13)
InChIKeyFARXQHJGOCNJGT-UHFFFAOYSA-N
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.30
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-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate (CID 139271036) is tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1ncsc1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate?
The InChIKey is FARXQHJGOCNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-6(4-12)15-5-10-7/h4-5H,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate?
tert-butyl N-(5-formyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 228.27 g/mol, XLogP of 2.30, 2 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-4-yl)carbamate is sourced from PubChem (CID 139271036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).