ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C18H22F3NS — CID 142394309

IUPACethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC=c1sc(-c2ccc(C(F)(F)F)cc2)n/c1=C(\C)CCC.CC
InChIInChI=1S/C16H16F3NS.C2H6/c1-4-5-10(2)14-11(3)21-15(20-14)12-6-8-13(9-7-12)16(17,18)19;1-2/h6-9H,3-5H2,1-2H3;1-2H3/b14-10+;
InChIKeyICRRIFUDTLDTQX-KMZJGFRYSA-N
MW341.44 g/mol
LogP5.24
Rot. Bonds3

About ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 142394309) has the molecular formula C18H22F3NS and a molecular weight of 341.44 g/mol. Its IUPAC name is ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Nameethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID142394309
Molecular FormulaC18H22F3NS
Molecular Weight341.44 g/mol
Exact Mass341.14
IUPAC Nameethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC=c1sc(-c2ccc(C(F)(F)F)cc2)n/c1=C(\C)CCC.CC
InChIInChI=1S/C16H16F3NS.C2H6/c1-4-5-10(2)14-11(3)21-15(20-14)12-6-8-13(9-7-12)16(17,18)19;1-2/h6-9H,3-5H2,1-2H3;1-2H3/b14-10+;
InChIKeyICRRIFUDTLDTQX-KMZJGFRYSA-N
XLogP5.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 142394309) is ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is C=c1sc(-c2ccc(C(F)(F)F)cc2)n/c1=C(\C)CCC.CC.
What is the InChIKey of ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is ICRRIFUDTLDTQX-KMZJGFRYSA-N. The full InChI is InChI=1S/C16H16F3NS.C2H6/c1-4-5-10(2)14-11(3)21-15(20-14)12-6-8-13(9-7-12)16(17,18)19;1-2/h6-9H,3-5H2,1-2H3;1-2H3/b14-10+;.
What are the key properties of ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 341.44 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 142394309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).