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

C23H16Cl2N6S — CID 70683574

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESClc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C23H16Cl2N6S/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-
InChIKeyYOMYEENIAYGIIY-OOAXWGSJSA-N
MW479.40 g/mol
LogP6.38
Rot. Bonds6

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

N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 70683574) has the molecular formula C23H16Cl2N6S and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
PubChem CID70683574
Molecular FormulaC23H16Cl2N6S
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESClc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C23H16Cl2N6S/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-
InChIKeyYOMYEENIAYGIIY-OOAXWGSJSA-N
XLogP6.38
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 56.38
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-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (CID 70683574) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is Clc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is YOMYEENIAYGIIY-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16Cl2N6S/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-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 479.40 g/mol, XLogP of 6.38, 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-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70683574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).