7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid

C21H33NO3S — CID 54540868

IUPAC7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
SMILESC=CCCCCCCCCC(CC(=O)CCCC(=O)O)c1csc(C)n1
InChIInChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-12-18(20-16-26-17(2)22-20)15-19(23)13-11-14-21(24)25/h3,16,18H,1,4-15H2,2H3,(H,24,25)
InChIKeyZDCKVBGRLOUGLH-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.06
Rot. Bonds16

About 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid

7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid (PubChem CID 54540868) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid.

Molecular Properties

Compound Name7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
PubChem CID54540868
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid
SMILESC=CCCCCCCCCC(CC(=O)CCCC(=O)O)c1csc(C)n1
InChIInChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-12-18(20-16-26-17(2)22-20)15-19(23)13-11-14-21(24)25/h3,16,18H,1,4-15H2,2H3,(H,24,25)
InChIKeyZDCKVBGRLOUGLH-UHFFFAOYSA-N
XLogP6.06
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid?
The IUPAC name of 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid (CID 54540868) is 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid.
What is the SMILES notation for 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid?
The canonical SMILES for 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid is C=CCCCCCCCCC(CC(=O)CCCC(=O)O)c1csc(C)n1.
What is the InChIKey of 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid?
The InChIKey is ZDCKVBGRLOUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-12-18(20-16-26-17(2)22-20)15-19(23)13-11-14-21(24)25/h3,16,18H,1,4-15H2,2H3,(H,24,25).
What are the key properties of 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid?
7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid has a molecular weight of 379.57 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enoic acid is sourced from PubChem (CID 54540868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).