2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole

C16H22F3NS — CID 134225753

IUPAC2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole
SMILESCC/C(=C\C=C/C(C)c1sc(C)nc1C(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NS/c1-6-13(16(17,18)19)9-7-8-11(4)15-14(10(2)3)20-12(5)21-15/h7-11H,6H2,1-5H3/b8-7-,13-9+
InChIKeyJMBRMFRAELYYCR-XTYDYKDCSA-N
MW317.42 g/mol
LogP6.13
Rot. Bonds5

About 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole

2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole (PubChem CID 134225753) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole
PubChem CID134225753
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC Name2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole
SMILESCC/C(=C\C=C/C(C)c1sc(C)nc1C(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NS/c1-6-13(16(17,18)19)9-7-8-11(4)15-14(10(2)3)20-12(5)21-15/h7-11H,6H2,1-5H3/b8-7-,13-9+
InChIKeyJMBRMFRAELYYCR-XTYDYKDCSA-N
XLogP6.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole (CID 134225753) is 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole is CC/C(=C\C=C/C(C)c1sc(C)nc1C(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole?
The InChIKey is JMBRMFRAELYYCR-XTYDYKDCSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-6-13(16(17,18)19)9-7-8-11(4)15-14(10(2)3)20-12(5)21-15/h7-11H,6H2,1-5H3/b8-7-,13-9+.
What are the key properties of 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole?
2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole has a molecular weight of 317.42 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[(3Z,5E)-6-(trifluoromethyl)octa-3,5-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 134225753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).