tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate

C14H22N2O2S — CID 59016358

IUPACtert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate
SMILESCC(C)CC(/N=C/c1cscn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10(2)6-12(13(17)18-14(3,4)5)15-7-11-8-19-9-16-11/h7-10,12H,6H2,1-5H3/b15-7+
InChIKeyCAEAGGWLZXCUFO-VIZOYTHASA-N
MW282.41 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate

tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate (PubChem CID 59016358) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate
PubChem CID59016358
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate
SMILESCC(C)CC(/N=C/c1cscn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10(2)6-12(13(17)18-14(3,4)5)15-7-11-8-19-9-16-11/h7-10,12H,6H2,1-5H3/b15-7+
InChIKeyCAEAGGWLZXCUFO-VIZOYTHASA-N
XLogP3.32
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate (CID 59016358) is tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate is CC(C)CC(/N=C/c1cscn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate?
The InChIKey is CAEAGGWLZXCUFO-VIZOYTHASA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(2)6-12(13(17)18-14(3,4)5)15-7-11-8-19-9-16-11/h7-10,12H,6H2,1-5H3/b15-7+.
What are the key properties of tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate?
tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate has a molecular weight of 282.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(1,3-thiazol-4-ylmethylideneamino)pentanoate is sourced from PubChem (CID 59016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).