heptyl 2H-1,3-thiazole-3-carboxylate

C11H19NO2S — CID 141008118

IUPACheptyl 2H-1,3-thiazole-3-carboxylate
SMILESCCCCCCCOC(=O)N1C=CSC1
InChIInChI=1S/C11H19NO2S/c1-2-3-4-5-6-8-14-11(13)12-7-9-15-10-12/h7,9H,2-6,8,10H2,1H3
InChIKeyCDQZOFAJAJAREC-UHFFFAOYSA-N
MW229.34 g/mol
LogP3.57
Rot. Bonds6

About heptyl 2H-1,3-thiazole-3-carboxylate

heptyl 2H-1,3-thiazole-3-carboxylate (PubChem CID 141008118) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is heptyl 2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Nameheptyl 2H-1,3-thiazole-3-carboxylate
PubChem CID141008118
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameheptyl 2H-1,3-thiazole-3-carboxylate
SMILESCCCCCCCOC(=O)N1C=CSC1
InChIInChI=1S/C11H19NO2S/c1-2-3-4-5-6-8-14-11(13)12-7-9-15-10-12/h7,9H,2-6,8,10H2,1H3
InChIKeyCDQZOFAJAJAREC-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096509

Frequently Asked Questions

What is the IUPAC name of heptyl 2H-1,3-thiazole-3-carboxylate?
The IUPAC name of heptyl 2H-1,3-thiazole-3-carboxylate (CID 141008118) is heptyl 2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for heptyl 2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for heptyl 2H-1,3-thiazole-3-carboxylate is CCCCCCCOC(=O)N1C=CSC1.
What is the InChIKey of heptyl 2H-1,3-thiazole-3-carboxylate?
The InChIKey is CDQZOFAJAJAREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-2-3-4-5-6-8-14-11(13)12-7-9-15-10-12/h7,9H,2-6,8,10H2,1H3.
What are the key properties of heptyl 2H-1,3-thiazole-3-carboxylate?
heptyl 2H-1,3-thiazole-3-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).