2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid

C21H33NO2S — CID 139935820

IUPAC2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid
SMILESC=CCCC=CCCCCCCCCCC(C(=O)O)c1csc(C)n1
InChIInChI=1S/C21H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)24)20-17-25-18(2)22-20/h3,6-7,17,19H,1,4-5,8-16H2,2H3,(H,23,24)
InChIKeyMITXCEWFAFQGPT-UHFFFAOYSA-N
MW363.57 g/mol
LogP6.65
Rot. Bonds15

About 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid

2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid (PubChem CID 139935820) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid
PubChem CID139935820
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid
SMILESC=CCCC=CCCCCCCCCCC(C(=O)O)c1csc(C)n1
InChIInChI=1S/C21H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)24)20-17-25-18(2)22-20/h3,6-7,17,19H,1,4-5,8-16H2,2H3,(H,23,24)
InChIKeyMITXCEWFAFQGPT-UHFFFAOYSA-N
XLogP6.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid (CID 139935820) is 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid is C=CCCC=CCCCCCCCCCC(C(=O)O)c1csc(C)n1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid?
The InChIKey is MITXCEWFAFQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)24)20-17-25-18(2)22-20/h3,6-7,17,19H,1,4-5,8-16H2,2H3,(H,23,24).
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid?
2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid has a molecular weight of 363.57 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid is sourced from PubChem (CID 139935820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).