4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine

C18H9F8N3S — CID 155510704

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1F
InChIInChI=1S/C18H9F8N3S/c19-13-2-1-9(3-14(13)20)7-27-29-16-28-15(8-30-16)10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h1-8H,(H,28,29)/b27-7+
InChIKeyCYNOGIKKPGIECM-OAHLVZFQSA-N
MW451.34 g/mol
LogP6.57
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 155510704) has the molecular formula C18H9F8N3S and a molecular weight of 451.34 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID155510704
Molecular FormulaC18H9F8N3S
Molecular Weight451.34 g/mol
Exact Mass451.04
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1F
InChIInChI=1S/C18H9F8N3S/c19-13-2-1-9(3-14(13)20)7-27-29-16-28-15(8-30-16)10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h1-8H,(H,28,29)/b27-7+
InChIKeyCYNOGIKKPGIECM-OAHLVZFQSA-N
XLogP6.57
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine (CID 155510704) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine is Fc1ccc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1F.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is CYNOGIKKPGIECM-OAHLVZFQSA-N. The full InChI is InChI=1S/C18H9F8N3S/c19-13-2-1-9(3-14(13)20)7-27-29-16-28-15(8-30-16)10-4-11(17(21,22)23)6-12(5-10)18(24,25)26/h1-8H,(H,28,29)/b27-7+.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 451.34 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155510704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).