benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate

C14H15N3O3S — CID 139807125

IUPACbenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
SMILESCCON=C(C(=O)OCc1ccccc1)c1csc(N)n1
InChIInChI=1S/C14H15N3O3S/c1-2-20-17-12(11-9-21-14(15)16-11)13(18)19-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,15,16)
InChIKeyDCRLUAZAPQURCO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.21
Rot. Bonds6

About benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate

benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate (PubChem CID 139807125) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate.

Molecular Properties

Compound Namebenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
PubChem CID139807125
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namebenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
SMILESCCON=C(C(=O)OCc1ccccc1)c1csc(N)n1
InChIInChI=1S/C14H15N3O3S/c1-2-20-17-12(11-9-21-14(15)16-11)13(18)19-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,15,16)
InChIKeyDCRLUAZAPQURCO-UHFFFAOYSA-N
XLogP2.21
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate?
The IUPAC name of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate (CID 139807125) is benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate.
What is the SMILES notation for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate?
The canonical SMILES for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate is CCON=C(C(=O)OCc1ccccc1)c1csc(N)n1.
What is the InChIKey of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate?
The InChIKey is DCRLUAZAPQURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-20-17-12(11-9-21-14(15)16-11)13(18)19-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,15,16).
What are the key properties of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate?
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate has a molecular weight of 305.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate is sourced from PubChem (CID 139807125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).