N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

C21H13F7N6S — CID 66572994

IUPACN-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)18-9-35-19(31-18)33-32-17(8-34-11-29-10-30-34)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-
InChIKeyILBDFOBIVLGFBT-KYHGBAKBSA-N
MW514.43 g/mol
LogP6.09
Rot. Bonds6

About N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 66572994) has the molecular formula C21H13F7N6S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID66572994
Molecular FormulaC21H13F7N6S
Molecular Weight514.43 g/mol
Exact Mass514.08
IUPAC NameN-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)18-9-35-19(31-18)33-32-17(8-34-11-29-10-30-34)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-
InChIKeyILBDFOBIVLGFBT-KYHGBAKBSA-N
XLogP6.09
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 66572994) is N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is ILBDFOBIVLGFBT-KYHGBAKBSA-N. The full InChI is InChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)18-9-35-19(31-18)33-32-17(8-34-11-29-10-30-34)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-.
What are the key properties of N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 514.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 66572994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).