4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one

C19H34BrNOS — CID 20542474

IUPAC4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCCC(C)(C)n1scc(Br)c1=O
InChIInChI=1S/C19H34BrNOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(2,3)21-18(22)17(20)16-23-21/h16H,4-15H2,1-3H3
InChIKeyFCCYXMBPHYWKNC-UHFFFAOYSA-N
MW404.46 g/mol
LogP7.11
Rot. Bonds13

About 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one

4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one (PubChem CID 20542474) has the molecular formula C19H34BrNOS and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one
PubChem CID20542474
Molecular FormulaC19H34BrNOS
Molecular Weight404.46 g/mol
Exact Mass403.15
IUPAC Name4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCCC(C)(C)n1scc(Br)c1=O
InChIInChI=1S/C19H34BrNOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(2,3)21-18(22)17(20)16-23-21/h16H,4-15H2,1-3H3
InChIKeyFCCYXMBPHYWKNC-UHFFFAOYSA-N
XLogP7.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 57.11
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

2-(2-methylheptan-2-yl)-1,2-thiazol-3-one
CID 13036778
1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
9-bromo-9-methylhenicosane
CID 155906452
4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
CID 114440344
1-methyl-3-(2-methyloctan-2-yl)imidazolidin-2-one
CID 166868082
4-bromo-2-methyl-1,2-thiazol-3-one;hydrobromide
CID 20542471
1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
CID 87151392
4-(2-methyloctan-2-yl)-1,2,4-triazole
CID 146620696
12-bromo-12-undecyltricosane
CID 88743185
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
4-chloro-2-(2,4,4-trimethylpentan-2-yl)-1,2-thiazol-3-one
CID 19884422

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one?
The IUPAC name of 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one (CID 20542474) is 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one.
What is the SMILES notation for 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one?
The canonical SMILES for 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one is CCCCCCCCCCCCCC(C)(C)n1scc(Br)c1=O.
What is the InChIKey of 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one?
The InChIKey is FCCYXMBPHYWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34BrNOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(2,3)21-18(22)17(20)16-23-21/h16H,4-15H2,1-3H3.
What are the key properties of 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one?
4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one has a molecular weight of 404.46 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one is sourced from PubChem (CID 20542474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).