ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

C16H17F4NS — CID 142810821

IUPACethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1nc(-c2cc(C(F)(F)F)ccc2F)sc1C.CC
InChIInChI=1S/C14H11F4NS.C2H6/c1-3-4-12-8(2)20-13(19-12)10-7-9(14(16,17)18)5-6-11(10)15;1-2/h3-7H,1-2H3;1-2H3/b4-3-;
InChIKeyDBXCSTZEFQQAMK-LNKPDPKZSA-N
MW331.38 g/mol
LogP6.34
Rot. Bonds2

About ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (PubChem CID 142810821) has the molecular formula C16H17F4NS and a molecular weight of 331.38 g/mol. Its IUPAC name is ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.

Molecular Properties

Compound Nameethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
PubChem CID142810821
Molecular FormulaC16H17F4NS
Molecular Weight331.38 g/mol
Exact Mass331.10
IUPAC Nameethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1nc(-c2cc(C(F)(F)F)ccc2F)sc1C.CC
InChIInChI=1S/C14H11F4NS.C2H6/c1-3-4-12-8(2)20-13(19-12)10-7-9(14(16,17)18)5-6-11(10)15;1-2/h3-7H,1-2H3;1-2H3/b4-3-;
InChIKeyDBXCSTZEFQQAMK-LNKPDPKZSA-N
XLogP6.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The IUPAC name of ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (CID 142810821) is ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.
What is the SMILES notation for ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The canonical SMILES for ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is C/C=C\c1nc(-c2cc(C(F)(F)F)ccc2F)sc1C.CC.
What is the InChIKey of ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The InChIKey is DBXCSTZEFQQAMK-LNKPDPKZSA-N. The full InChI is InChI=1S/C14H11F4NS.C2H6/c1-3-4-12-8(2)20-13(19-12)10-7-9(14(16,17)18)5-6-11(10)15;1-2/h3-7H,1-2H3;1-2H3/b4-3-;.
What are the key properties of ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole has a molecular weight of 331.38 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is sourced from PubChem (CID 142810821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).