N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

C23H16F2N6S — CID 70696175

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C23H16F2N6S/c24-17-9-5-15(6-10-17)20(13-31-22-4-2-1-3-19(22)28-30-31)27-29-23-26-21(14-32-23)16-7-11-18(25)12-8-16/h1-12,14H,13H2,(H,26,29)/b27-20-
InChIKeyBHRLKNGALUJENZ-OOAXWGSJSA-N
MW446.49 g/mol
LogP5.35
Rot. Bonds6

About N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 70696175) has the molecular formula C23H16F2N6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID70696175
Molecular FormulaC23H16F2N6S
Molecular Weight446.49 g/mol
Exact Mass446.11
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C23H16F2N6S/c24-17-9-5-15(6-10-17)20(13-31-22-4-2-1-3-19(22)28-30-31)27-29-23-26-21(14-32-23)16-7-11-18(25)12-8-16/h1-12,14H,13H2,(H,26,29)/b27-20-
InChIKeyBHRLKNGALUJENZ-OOAXWGSJSA-N
XLogP5.35
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.35
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)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 70696175) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is BHRLKNGALUJENZ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16F2N6S/c24-17-9-5-15(6-10-17)20(13-31-22-4-2-1-3-19(22)28-30-31)27-29-23-26-21(14-32-23)16-7-11-18(25)12-8-16/h1-12,14H,13H2,(H,26,29)/b27-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 446.49 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70696175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).