N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine

C25H15BrF6N6S — CID 70692036

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H15BrF6N6S/c26-18-7-5-14(6-8-18)21-13-39-23(33-21)36-34-20(12-38-22-4-2-1-3-19(22)35-37-38)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h1-11,13H,12H2,(H,33,36)/b34-20-
InChIKeyKUMBTZOATKYZHY-GXBUFBABSA-N
MW625.40 g/mol
LogP7.87
Rot. Bonds6

About N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine

N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (PubChem CID 70692036) has the molecular formula C25H15BrF6N6S and a molecular weight of 625.40 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
PubChem CID70692036
Molecular FormulaC25H15BrF6N6S
Molecular Weight625.40 g/mol
Exact Mass624.02
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H15BrF6N6S/c26-18-7-5-14(6-8-18)21-13-39-23(33-21)36-34-20(12-38-22-4-2-1-3-19(22)35-37-38)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h1-11,13H,12H2,(H,33,36)/b34-20-
InChIKeyKUMBTZOATKYZHY-GXBUFBABSA-N
XLogP7.87
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.40
LogP ≤ 57.87
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-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine (CID 70692036) is N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is FC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The InChIKey is KUMBTZOATKYZHY-GXBUFBABSA-N. The full InChI is InChI=1S/C25H15BrF6N6S/c26-18-7-5-14(6-8-18)21-13-39-23(33-21)36-34-20(12-38-22-4-2-1-3-19(22)35-37-38)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h1-11,13H,12H2,(H,33,36)/b34-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine has a molecular weight of 625.40 g/mol, XLogP of 7.87, 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-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70692036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).