3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine

C25H23BrN2S — CID 5173605

IUPAC3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)c(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H23BrN2S/c1-17-13-18(2)24(19(3)14-17)27-25-28(15-20-7-5-4-6-8-20)23(16-29-25)21-9-11-22(26)12-10-21/h4-14,16H,15H2,1-3H3/b27-25-
InChIKeyFTMLIXBFRFHFRU-RFBIWTDZSA-N
MW463.44 g/mol
LogP7.19
Rot. Bonds4

About 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine

3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine (PubChem CID 5173605) has the molecular formula C25H23BrN2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
PubChem CID5173605
Molecular FormulaC25H23BrN2S
Molecular Weight463.44 g/mol
Exact Mass462.08
IUPAC Name3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
SMILESCc1cc(C)c(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H23BrN2S/c1-17-13-18(2)24(19(3)14-17)27-25-28(15-20-7-5-4-6-8-20)23(16-29-25)21-9-11-22(26)12-10-21/h4-14,16H,15H2,1-3H3/b27-25-
InChIKeyFTMLIXBFRFHFRU-RFBIWTDZSA-N
XLogP7.19
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5236972
N-{4-(4-bromophenyl)-3-[3-(dimethylamino) propyl]thiazol-2(3H)-ylidene}aniline
CID 396126
(Z)-N-(3-benzyl-4-methylthiazol-2(3H)-ylidene)-2,4,6-trimethylaniline
CID 4073980
6-[4-(4-Bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]hexan-1-amine;hydrochloride
CID 396115
6-[(2z)-4-(4-Bromophenyl)-2-phenylimino-thiazol-3-yl]hexan-1-amine
CID 396116
N-[4-(4-bromophenyl)-3-phenethyl-1,3-thiazol-2(3H)-yliden]-N-[3-(trifluoromethyl)phenyl]amine
CID 5181140
4-(4-bromophenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
CID 90484842
4-(4-bromophenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine;hydrobromide
CID 90484920
4-(4-Bromophenyl)-3-ethyl-2-(phenylazamethylene)-1,3-thiazoline
CID 1528674
N-(3-allyl-4-(4-bromophenyl)-1,3-thiazol-2(3H)-ylidene)-N-(4-methylphenyl)amine
CID 1799186
4-(4-bromophenyl)-3-cyclopropyl-N-phenyl-1,3-thiazol-2-imine
CID 135032457
(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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine (CID 5173605) is 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine is Cc1cc(C)c(/N=c2\scc(-c3ccc(Br)cc3)n2Cc2ccccc2)c(C)c1.
What is the InChIKey of 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
The InChIKey is FTMLIXBFRFHFRU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H23BrN2S/c1-17-13-18(2)24(19(3)14-17)27-25-28(15-20-7-5-4-6-8-20)23(16-29-25)21-9-11-22(26)12-10-21/h4-14,16H,15H2,1-3H3/b27-25-.
What are the key properties of 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine?
3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine has a molecular weight of 463.44 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5173605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).