acetic acid;4-ethyl-2-tridecyl-1,3-thiazole

C20H37NO2S — CID 70113929

IUPACacetic acid;4-ethyl-2-tridecyl-1,3-thiazole
SMILESCC(=O)O.CCCCCCCCCCCCCc1nc(CC)cs1
InChIInChI=1S/C18H33NS.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-19-17(4-2)16-20-18;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4)
InChIKeyBOVXSRDFHUWMJI-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.65
Rot. Bonds13

About acetic acid;4-ethyl-2-tridecyl-1,3-thiazole

acetic acid;4-ethyl-2-tridecyl-1,3-thiazole (PubChem CID 70113929) has the molecular formula C20H37NO2S and a molecular weight of 355.59 g/mol. Its IUPAC name is acetic acid;4-ethyl-2-tridecyl-1,3-thiazole.

Molecular Properties

Compound Nameacetic acid;4-ethyl-2-tridecyl-1,3-thiazole
PubChem CID70113929
Molecular FormulaC20H37NO2S
Molecular Weight355.59 g/mol
Exact Mass355.25
IUPAC Nameacetic acid;4-ethyl-2-tridecyl-1,3-thiazole
SMILESCC(=O)O.CCCCCCCCCCCCCc1nc(CC)cs1
InChIInChI=1S/C18H33NS.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-19-17(4-2)16-20-18;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4)
InChIKeyBOVXSRDFHUWMJI-UHFFFAOYSA-N
XLogP6.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 acetic acid;4-ethyl-2-tridecyl-1,3-thiazole?
The IUPAC name of acetic acid;4-ethyl-2-tridecyl-1,3-thiazole (CID 70113929) is acetic acid;4-ethyl-2-tridecyl-1,3-thiazole.
What is the SMILES notation for acetic acid;4-ethyl-2-tridecyl-1,3-thiazole?
The canonical SMILES for acetic acid;4-ethyl-2-tridecyl-1,3-thiazole is CC(=O)O.CCCCCCCCCCCCCc1nc(CC)cs1.
What is the InChIKey of acetic acid;4-ethyl-2-tridecyl-1,3-thiazole?
The InChIKey is BOVXSRDFHUWMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NS.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-19-17(4-2)16-20-18;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-ethyl-2-tridecyl-1,3-thiazole?
acetic acid;4-ethyl-2-tridecyl-1,3-thiazole has a molecular weight of 355.59 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-ethyl-2-tridecyl-1,3-thiazole is sourced from PubChem (CID 70113929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).