ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate

C12H20N2O2S — CID 587869

IUPACethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C12H20N2O2S/c1-3-5-6-7-9(11(15)16-4-2)10-8-17-12(13)14-10/h8-9H,3-7H2,1-2H3,(H2,13,14)
InChIKeyVHIRBCCEDHQOHQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate

ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate (PubChem CID 587869) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate
PubChem CID587869
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C12H20N2O2S/c1-3-5-6-7-9(11(15)16-4-2)10-8-17-12(13)14-10/h8-9H,3-7H2,1-2H3,(H2,13,14)
InChIKeyVHIRBCCEDHQOHQ-UHFFFAOYSA-N
XLogP2.95
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate?
The IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate (CID 587869) is ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate?
The canonical SMILES for ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate is CCCCCC(C(=O)OCC)c1csc(N)n1.
What is the InChIKey of ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate?
The InChIKey is VHIRBCCEDHQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-5-6-7-9(11(15)16-4-2)10-8-17-12(13)14-10/h8-9H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate?
ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate has a molecular weight of 256.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-thiazol-4-yl)heptanoate is sourced from PubChem (CID 587869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).