2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole

C16H27NS — CID 10945349

IUPAC2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole
SMILESCCCCC(CCCC)/C(C)=C/c1ncc(C)s1
InChIInChI=1S/C16H27NS/c1-5-7-9-15(10-8-6-2)13(3)11-16-17-12-14(4)18-16/h11-12,15H,5-10H2,1-4H3/b13-11+
InChIKeyQAAAVRVESFBILK-ACCUITESSA-N
MW265.47 g/mol
LogP5.85
Rot. Bonds8

About 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole

2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole (PubChem CID 10945349) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole
PubChem CID10945349
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole
SMILESCCCCC(CCCC)/C(C)=C/c1ncc(C)s1
InChIInChI=1S/C16H27NS/c1-5-7-9-15(10-8-6-2)13(3)11-16-17-12-14(4)18-16/h11-12,15H,5-10H2,1-4H3/b13-11+
InChIKeyQAAAVRVESFBILK-ACCUITESSA-N
XLogP5.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole (CID 10945349) is 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole is CCCCC(CCCC)/C(C)=C/c1ncc(C)s1.
What is the InChIKey of 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole?
The InChIKey is QAAAVRVESFBILK-ACCUITESSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-7-9-15(10-8-6-2)13(3)11-16-17-12-14(4)18-16/h11-12,15H,5-10H2,1-4H3/b13-11+.
What are the key properties of 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole?
2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole has a molecular weight of 265.47 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-butyl-2-methylhept-1-enyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 10945349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).