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

C19H14BrN7O2S — CID 66572888

IUPACN-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H14BrN7O2S/c20-15-5-1-13(2-6-15)17(9-26-12-21-11-22-26)24-25-19-23-18(10-30-19)14-3-7-16(8-4-14)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-
InChIKeyLEFJDVJMYLYDPK-ULJHMMPZSA-N
MW484.34 g/mol
LogP4.59
Rot. Bonds7

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

N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 66572888) has the molecular formula C19H14BrN7O2S and a molecular weight of 484.34 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID66572888
Molecular FormulaC19H14BrN7O2S
Molecular Weight484.34 g/mol
Exact Mass483.01
IUPAC NameN-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H14BrN7O2S/c20-15-5-1-13(2-6-15)17(9-26-12-21-11-22-26)24-25-19-23-18(10-30-19)14-3-7-16(8-4-14)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-
InChIKeyLEFJDVJMYLYDPK-ULJHMMPZSA-N
XLogP4.59
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 66572888) is N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is LEFJDVJMYLYDPK-ULJHMMPZSA-N. The full InChI is InChI=1S/C19H14BrN7O2S/c20-15-5-1-13(2-6-15)17(9-26-12-21-11-22-26)24-25-19-23-18(10-30-19)14-3-7-16(8-4-14)27(28)29/h1-8,10-12H,9H2,(H,23,25)/b24-17-.
What are the key properties of N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 484.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 66572888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).