ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole

C16H22F3NS — CID 143043460

IUPACethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole
SMILESC=C/C=C(\C=C/C(C)C(F)(F)F)c1nc(CC)cs1.CC
InChIInChI=1S/C14H16F3NS.C2H6/c1-4-6-11(8-7-10(3)14(15,16)17)13-18-12(5-2)9-19-13;1-2/h4,6-10H,1,5H2,2-3H3;1-2H3/b8-7-,11-6+;
InChIKeyNCHIWYBTWOOWSU-WUYYFAKCSA-N
MW317.42 g/mol
LogP6.06
Rot. Bonds5

About ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole

ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole (PubChem CID 143043460) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole.

Molecular Properties

Compound Nameethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole
PubChem CID143043460
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC Nameethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole
SMILESC=C/C=C(\C=C/C(C)C(F)(F)F)c1nc(CC)cs1.CC
InChIInChI=1S/C14H16F3NS.C2H6/c1-4-6-11(8-7-10(3)14(15,16)17)13-18-12(5-2)9-19-13;1-2/h4,6-10H,1,5H2,2-3H3;1-2H3/b8-7-,11-6+;
InChIKeyNCHIWYBTWOOWSU-WUYYFAKCSA-N
XLogP6.06
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 ≤ 56.06
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 ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole?
The IUPAC name of ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole (CID 143043460) is ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole.
What is the SMILES notation for ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole?
The canonical SMILES for ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole is C=C/C=C(\C=C/C(C)C(F)(F)F)c1nc(CC)cs1.CC.
What is the InChIKey of ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole?
The InChIKey is NCHIWYBTWOOWSU-WUYYFAKCSA-N. The full InChI is InChI=1S/C14H16F3NS.C2H6/c1-4-6-11(8-7-10(3)14(15,16)17)13-18-12(5-2)9-19-13;1-2/h4,6-10H,1,5H2,2-3H3;1-2H3/b8-7-,11-6+;.
What are the key properties of ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole?
ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole has a molecular weight of 317.42 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-1,3,5-trien-4-yl]-1,3-thiazole is sourced from PubChem (CID 143043460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).