tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate

C12H19N3O2S — CID 174579494

IUPACtert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
SMILES[H]/N=C(/CC(C)c1cc(N)sn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O2S/c1-7(9-6-10(14)18-15-9)5-8(13)11(16)17-12(2,3)4/h6-7,13H,5,14H2,1-4H3/b13-8-
InChIKeyUVWURAOGRFFZEA-JYRVWZFOSA-N
MW269.37 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate

tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate (PubChem CID 174579494) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
PubChem CID174579494
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
SMILES[H]/N=C(/CC(C)c1cc(N)sn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O2S/c1-7(9-6-10(14)18-15-9)5-8(13)11(16)17-12(2,3)4/h6-7,13H,5,14H2,1-4H3/b13-8-
InChIKeyUVWURAOGRFFZEA-JYRVWZFOSA-N
XLogP2.58
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate?
The IUPAC name of tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate (CID 174579494) is tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate.
What is the SMILES notation for tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate?
The canonical SMILES for tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate is [H]/N=C(/CC(C)c1cc(N)sn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate?
The InChIKey is UVWURAOGRFFZEA-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7(9-6-10(14)18-15-9)5-8(13)11(16)17-12(2,3)4/h6-7,13H,5,14H2,1-4H3/b13-8-.
What are the key properties of tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate?
tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate has a molecular weight of 269.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate is sourced from PubChem (CID 174579494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).