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

C19H14ClN7O2S — CID 66572990

IUPAC4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C19H14ClN7O2S/c20-15-5-1-14(2-6-15)18-10-30-19(23-18)25-24-17(9-26-12-21-11-22-26)13-3-7-16(8-4-13)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-
InChIKeyAGRVXEMDEPYZPI-ULJHMMPZSA-N
MW439.89 g/mol
LogP4.48
Rot. Bonds7

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

4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 66572990) has the molecular formula C19H14ClN7O2S and a molecular weight of 439.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
PubChem CID66572990
Molecular FormulaC19H14ClN7O2S
Molecular Weight439.89 g/mol
Exact Mass439.06
IUPAC Name4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C19H14ClN7O2S/c20-15-5-1-14(2-6-15)18-10-30-19(23-18)25-24-17(9-26-12-21-11-22-26)13-3-7-16(8-4-13)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-
InChIKeyAGRVXEMDEPYZPI-ULJHMMPZSA-N
XLogP4.48
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420018
N-[(E)-(4-imidazol-1-ylphenyl)methyleneamino]-4-(4-nitrophenyl)thiazol-2-amine
CID 86276280
4-(4-chlorophenyl)-N-[(E)-(4-imidazol-1-ylphenyl)methyleneamino]thiazol-2-amine
CID 86580278
4-(4-fluorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580305
4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580306
4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580308
4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580337
4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine
CID 90675452
4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 11177865
4-(4-bromophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 11260020
N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)thiazol-2-amine
CID 66572759
N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)thiazol-2-amine
CID 66572762

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 66572990) is 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is AGRVXEMDEPYZPI-ULJHMMPZSA-N. The full InChI is InChI=1S/C19H14ClN7O2S/c20-15-5-1-14(2-6-15)18-10-30-19(23-18)25-24-17(9-26-12-21-11-22-26)13-3-7-16(8-4-13)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 439.89 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 66572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).