(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine

C24H20BrN3S — CID 72723205

IUPAC(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine
SMILESC/C(=N\N=c1/scc(-c2ccc(Br)cc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20BrN3S/c1-18(20-10-6-3-7-11-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-12-14-22(25)15-13-21/h2-15,17H,16H2,1H3/b26-18+,27-24-
InChIKeyDKCSUPWUEOZKNT-IVBPLKSUSA-N
MW462.42 g/mol
LogP6.35
Rot. Bonds5

About (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine

(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine (PubChem CID 72723205) has the molecular formula C24H20BrN3S and a molecular weight of 462.42 g/mol. Its IUPAC name is (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine
PubChem CID72723205
Molecular FormulaC24H20BrN3S
Molecular Weight462.42 g/mol
Exact Mass461.06
IUPAC Name(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine
SMILESC/C(=N\N=c1/scc(-c2ccc(Br)cc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20BrN3S/c1-18(20-10-6-3-7-11-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-12-14-22(25)15-13-21/h2-15,17H,16H2,1H3/b26-18+,27-24-
InChIKeyDKCSUPWUEOZKNT-IVBPLKSUSA-N
XLogP6.35
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4H-Thiazolo(2,3-c)-as-triazine, 3,4-diphenyl-6-methyl-
CID 3043860
4H-Thiazolo(2,3-c)-as-triazine, 3,4-diphenyl-6-methyl-, hydrochloride
CID 3043866
3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5236972
(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 6163400
(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
CID 162661577
(Z)-3-benzyl-2-((E)-(1-(4-fluorophenyl)ethylidene)hydrazono)-4-phenyl-2,3-dihydrothiazole
CID 9679106
3,4,6-triphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazine
CID 5224474
(6E)-6-benzylidene-12-(4-bromophenyl)-2-phenyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-triene
CID 139229284
(2E)-4-(4-Bromophenyl)-2-{(2Z)-[1-(4-methylphenyl)ethylidene]hydrazinylidene}-3-phenyl-2,3-dihydro-1,3-thiazole
CID 168327037
N-[1-(4-fluorophenyl)ethylideneamino]-4-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 4519255
3-benzyl-N-[1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 4609810
(E)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 6138752

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine (CID 72723205) is (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine is C/C(=N\N=c1/scc(-c2ccc(Br)cc2)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is DKCSUPWUEOZKNT-IVBPLKSUSA-N. The full InChI is InChI=1S/C24H20BrN3S/c1-18(20-10-6-3-7-11-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-12-14-22(25)15-13-21/h2-15,17H,16H2,1H3/b26-18+,27-24-.
What are the key properties of (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine?
(Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 462.42 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzyl-4-(4-bromophenyl)-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 72723205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).