methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate

C24H35NO2S — CID 176916363

IUPACmethyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate
SMILESCCCCCCCCCCCCC(c1ccc(C(=O)OC)cc1)c1nccs1
InChIInChI=1S/C24H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-25-18-19-28-23)20-14-16-21(17-15-20)24(26)27-2/h14-19,22H,3-13H2,1-2H3
InChIKeyXGUDFEYMMBTJJM-UHFFFAOYSA-N
MW401.62 g/mol
LogP7.37
Rot. Bonds14

About methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate

methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate (PubChem CID 176916363) has the molecular formula C24H35NO2S and a molecular weight of 401.62 g/mol. Its IUPAC name is methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate
PubChem CID176916363
Molecular FormulaC24H35NO2S
Molecular Weight401.62 g/mol
Exact Mass401.24
IUPAC Namemethyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate
SMILESCCCCCCCCCCCCC(c1ccc(C(=O)OC)cc1)c1nccs1
InChIInChI=1S/C24H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-25-18-19-28-23)20-14-16-21(17-15-20)24(26)27-2/h14-19,22H,3-13H2,1-2H3
InChIKeyXGUDFEYMMBTJJM-UHFFFAOYSA-N
XLogP7.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hexoxyphenyl)-5-(1,3-thiazol-2-yl)pentan-1-ol
CID 67115711
1-(1,3-thiazol-2-yl)octan-1-ol
CID 10943825
2-tetradecan-7-yl-1,3-thiazole
CID 130410551
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
N-ethyl-1-(1,3-thiazol-2-yl)decan-1-amine
CID 114078531
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[2-(1,3-thiazol-2-yl)propan-2-yl]benzoate
CID 67257411
octan-2-yl 1,3-thiazole-2-carboxylate
CID 174358733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate?
The IUPAC name of methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate (CID 176916363) is methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate.
What is the SMILES notation for methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate?
The canonical SMILES for methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate is CCCCCCCCCCCCC(c1ccc(C(=O)OC)cc1)c1nccs1.
What is the InChIKey of methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate?
The InChIKey is XGUDFEYMMBTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-22(23-25-18-19-28-23)20-14-16-21(17-15-20)24(26)27-2/h14-19,22H,3-13H2,1-2H3.
What are the key properties of methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate?
methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate has a molecular weight of 401.62 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(1,3-thiazol-2-yl)tridecyl]benzoate is sourced from PubChem (CID 176916363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).