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

C23H16Br2N6S — CID 70685683

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C23H16Br2N6S/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-
InChIKeyHNTINVNXIIJZGU-OOAXWGSJSA-N
MW568.30 g/mol
LogP6.60
Rot. Bonds6

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

N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (PubChem CID 70685683) has the molecular formula C23H16Br2N6S and a molecular weight of 568.30 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
PubChem CID70685683
Molecular FormulaC23H16Br2N6S
Molecular Weight568.30 g/mol
Exact Mass565.95
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C23H16Br2N6S/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-
InChIKeyHNTINVNXIIJZGU-OOAXWGSJSA-N
XLogP6.60
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.30
LogP ≤ 56.60
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

N-[(Z)-(4-bromophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
CID 162648667
3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2816479
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 70681457
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 70689858
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
CID 70692010
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 70692031
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 70694050
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 70694066
4-(4-Bromophenyl)-2-[3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 60144581
N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 70681463
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-nitrophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
CID 70685684

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (CID 70685683) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is Brc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The InChIKey is HNTINVNXIIJZGU-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16Br2N6S/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-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine has a molecular weight of 568.30 g/mol, XLogP of 6.60, 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-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).