ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine

C22H29F3N2OS2 — CID 164587641

IUPACethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine
SMILESC/C=C(\C=C/CCC(F)(F)F)c1csc(Nc2ccc(S(C)=O)cc2)n1.C=C.CC
InChIInChI=1S/C18H19F3N2OS2.C2H6.C2H4/c1-3-13(6-4-5-11-18(19,20)21)16-12-25-17(23-16)22-14-7-9-15(10-8-14)26(2)24;2*1-2/h3-4,6-10,12H,5,11H2,1-2H3,(H,22,23);1-2H3;1-2H2/b6-4-,13-3+;;
InChIKeyIUASFZKEVFAHQD-TVKGYITQSA-N
MW458.62 g/mol
LogP7.75
Rot. Bonds7

About ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine

ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine (PubChem CID 164587641) has the molecular formula C22H29F3N2OS2 and a molecular weight of 458.62 g/mol. Its IUPAC name is ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Nameethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine
PubChem CID164587641
Molecular FormulaC22H29F3N2OS2
Molecular Weight458.62 g/mol
Exact Mass458.17
IUPAC Nameethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine
SMILESC/C=C(\C=C/CCC(F)(F)F)c1csc(Nc2ccc(S(C)=O)cc2)n1.C=C.CC
InChIInChI=1S/C18H19F3N2OS2.C2H6.C2H4/c1-3-13(6-4-5-11-18(19,20)21)16-12-25-17(23-16)22-14-7-9-15(10-8-14)26(2)24;2*1-2/h3-4,6-10,12H,5,11H2,1-2H3,(H,22,23);1-2H3;1-2H2/b6-4-,13-3+;;
InChIKeyIUASFZKEVFAHQD-TVKGYITQSA-N
XLogP7.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine (CID 164587641) is ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine is C/C=C(\C=C/CCC(F)(F)F)c1csc(Nc2ccc(S(C)=O)cc2)n1.C=C.CC.
What is the InChIKey of ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine?
The InChIKey is IUASFZKEVFAHQD-TVKGYITQSA-N. The full InChI is InChI=1S/C18H19F3N2OS2.C2H6.C2H4/c1-3-13(6-4-5-11-18(19,20)21)16-12-25-17(23-16)22-14-7-9-15(10-8-14)26(2)24;2*1-2/h3-4,6-10,12H,5,11H2,1-2H3,(H,22,23);1-2H3;1-2H2/b6-4-,13-3+;;.
What are the key properties of ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine?
ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine has a molecular weight of 458.62 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 164587641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).