1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one

C18H31NOS — CID 63409908

IUPAC1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)Cc1csc(C)n1
InChIInChI=1S/C18H31NOS/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)14-17-15-21-16(2)19-17/h15H,3-14H2,1-2H3
InChIKeyILUYJPJCKTZXQK-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.87
Rot. Bonds13

About 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one

1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one (PubChem CID 63409908) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
PubChem CID63409908
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)Cc1csc(C)n1
InChIInChI=1S/C18H31NOS/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)14-17-15-21-16(2)19-17/h15H,3-14H2,1-2H3
InChIKeyILUYJPJCKTZXQK-UHFFFAOYSA-N
XLogP5.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.87
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

5-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 116555704
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842
4-amino-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 116550795
1-(ethylamino)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 116562631
4-methylidene-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 66044328
1-(6-methylpyrazin-2-yl)heptan-2-one
CID 121008835
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-butoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105108782
1-(2-methyl-1,3-thiazol-4-yl)undecan-2-ol
CID 62798439
1-(2-methyl-1,3-thiazol-4-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554956
1-(5-methyl-2-pyridinyl)nonan-2-one
CID 66447727
2,4-dimethyl-1,3-thiazole;octane
CID 145323781

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one (CID 63409908) is 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one is CCCCCCCCCCCCC(=O)Cc1csc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one?
The InChIKey is ILUYJPJCKTZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)14-17-15-21-16(2)19-17/h15H,3-14H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one?
1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one has a molecular weight of 309.52 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one is sourced from PubChem (CID 63409908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).