prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate

C12H18N2O2S — CID 70166754

IUPACprop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1snc(CCCCC)c1N
InChIInChI=1S/C12H18N2O2S/c1-3-5-6-7-9-10(13)11(17-14-9)12(15)16-8-4-2/h4H,2-3,5-8,13H2,1H3
InChIKeyYCRSOJVAVUSLPD-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.80
Rot. Bonds7

About prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate

prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate (PubChem CID 70166754) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate
PubChem CID70166754
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameprop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1snc(CCCCC)c1N
InChIInChI=1S/C12H18N2O2S/c1-3-5-6-7-9-10(13)11(17-14-9)12(15)16-8-4-2/h4H,2-3,5-8,13H2,1H3
InChIKeyYCRSOJVAVUSLPD-UHFFFAOYSA-N
XLogP2.80
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate (CID 70166754) is prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate is C=CCOC(=O)c1snc(CCCCC)c1N.
What is the InChIKey of prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate?
The InChIKey is YCRSOJVAVUSLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-5-6-7-9-10(13)11(17-14-9)12(15)16-8-4-2/h4H,2-3,5-8,13H2,1H3.
What are the key properties of prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate?
prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-amino-3-pentyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 70166754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).