4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole

C16H28FNS — CID 146376938

IUPAC4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole
SMILESCCCCCCC(C)(CCCC)c1snc(C)c1F
InChIInChI=1S/C16H28FNS/c1-5-7-9-10-12-16(4,11-8-6-2)15-14(17)13(3)18-19-15/h5-12H2,1-4H3
InChIKeyUAAXGICFQKIECS-UHFFFAOYSA-N
MW285.47 g/mol
LogP6.01
Rot. Bonds9

About 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole

4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole (PubChem CID 146376938) has the molecular formula C16H28FNS and a molecular weight of 285.47 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole
PubChem CID146376938
Molecular FormulaC16H28FNS
Molecular Weight285.47 g/mol
Exact Mass285.19
IUPAC Name4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole
SMILESCCCCCCC(C)(CCCC)c1snc(C)c1F
InChIInChI=1S/C16H28FNS/c1-5-7-9-10-12-16(4,11-8-6-2)15-14(17)13(3)18-19-15/h5-12H2,1-4H3
InChIKeyUAAXGICFQKIECS-UHFFFAOYSA-N
XLogP6.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole?
The IUPAC name of 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole (CID 146376938) is 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole.
What is the SMILES notation for 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole?
The canonical SMILES for 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole is CCCCCCC(C)(CCCC)c1snc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole?
The InChIKey is UAAXGICFQKIECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNS/c1-5-7-9-10-12-16(4,11-8-6-2)15-14(17)13(3)18-19-15/h5-12H2,1-4H3.
What are the key properties of 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole?
4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole has a molecular weight of 285.47 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(5-methylundecan-5-yl)-1,2-thiazole is sourced from PubChem (CID 146376938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).