4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine

C20H16Cl2N6S — CID 162669501

IUPAC4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H16Cl2N6S/c1-12(19-13(2)28(27-25-19)17-9-7-16(22)8-10-17)24-26-20-23-18(11-29-20)14-3-5-15(21)6-4-14/h3-11H,1-2H3,(H,23,26)/b24-12+
InChIKeyQZKHIYMJTANUNW-WYMPLXKRSA-N
MW443.36 g/mol
LogP5.84
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine (PubChem CID 162669501) has the molecular formula C20H16Cl2N6S and a molecular weight of 443.36 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine
PubChem CID162669501
Molecular FormulaC20H16Cl2N6S
Molecular Weight443.36 g/mol
Exact Mass442.05
IUPAC Name4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H16Cl2N6S/c1-12(19-13(2)28(27-25-19)17-9-7-16(22)8-10-17)24-26-20-23-18(11-29-20)14-3-5-15(21)6-4-14/h3-11H,1-2H3,(H,23,26)/b24-12+
InChIKeyQZKHIYMJTANUNW-WYMPLXKRSA-N
XLogP5.84
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.84
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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Related Compounds

2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 54613367
4-[4-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]benzenesulfonamide
CID 162663867
4-(4-chlorophenyl)-N-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine
CID 162665335
1H-Pyrazol-5-amine, 3-(4-chlorophenyl)-1-(4-(4-chlorophenyl)-2-thiazolyl)-
CID 3057627
4-(4-chlorophenyl)-N-[(E)-(4-imidazol-1-ylphenyl)methyleneamino]thiazol-2-amine
CID 86580278
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 70683574
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 70694050
5-[(4-chlorophenyl)diazenyl]-N-[(1-methylpiperidin-4-ylidene)amino]-4-phenyl-1,3-thiazol-2-amine
CID 145963048
CYP1B1 ligand 3
CID 12401114
(E)-4-((2-(4-(4-Chlorophenyl)thiazol-2-yl)hydrazono)methyl)-N,N-dimethyl-aniline (5)
CID 9613025
(E)-4-(4-Chlorophenyl)-2-(2-(1-(4-(piperidin-1-yl)phenyl)-ethylidene)hydrazinyl)thiazole (4)
CID 91937806
4-(4-chlorophenyl)-N-[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]-1,3-thiazol-2-amine
CID 14612316

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine (CID 162669501) is 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine is C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine?
The InChIKey is QZKHIYMJTANUNW-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H16Cl2N6S/c1-12(19-13(2)28(27-25-19)17-9-7-16(22)8-10-17)24-26-20-23-18(11-29-20)14-3-5-15(21)6-4-14/h3-11H,1-2H3,(H,23,26)/b24-12+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine has a molecular weight of 443.36 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 162669501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).