4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline

C27H27BrN4OS — CID 6902876

IUPAC4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2OC)cc1
InChIInChI=1S/C27H27BrN4OS/c1-4-31(5-2)23-16-10-20(11-17-23)18-29-32-25(21-12-14-22(28)15-13-21)19-34-27(32)30-24-8-6-7-9-26(24)33-3/h6-19H,4-5H2,1-3H3/b29-18+,30-27-
InChIKeyNAASTYAEXHNUGO-ORPWNYHKSA-N
MW535.51 g/mol
LogP6.95
Rot. Bonds8

About 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline

4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline (PubChem CID 6902876) has the molecular formula C27H27BrN4OS and a molecular weight of 535.51 g/mol. Its IUPAC name is 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
PubChem CID6902876
Molecular FormulaC27H27BrN4OS
Molecular Weight535.51 g/mol
Exact Mass534.11
IUPAC Name4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2OC)cc1
InChIInChI=1S/C27H27BrN4OS/c1-4-31(5-2)23-16-10-20(11-17-23)18-29-32-25(21-12-14-22(28)15-13-21)19-34-27(32)30-24-8-6-7-9-26(24)33-3/h6-19H,4-5H2,1-3H3/b29-18+,30-27-
InChIKeyNAASTYAEXHNUGO-ORPWNYHKSA-N
XLogP6.95
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
CID 6905852
N,N-diethyl-4-[[4-(4-ethylphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]aniline
CID 2372317
3-[(4-bromophenyl)methylideneamino]-4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-imine
CID 23966226
3-(benzylideneamino)-4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-imine
CID 2383546
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 2415514
N-(2-methoxyphenyl)-4-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23734742
(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
CID 6056191
(Z)-N-ethyl-3-[(Z)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959628
(Z)-3-[(Z)-benzylideneamino]-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 7959634
4-(4-bromophenyl)-3-[(2-chlorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 3464210
4-(4-bromophenyl)-3-[(2-bromophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 5137848
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2364898

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline (CID 6902876) is 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2OC)cc1.
What is the InChIKey of 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?
The InChIKey is NAASTYAEXHNUGO-ORPWNYHKSA-N. The full InChI is InChI=1S/C27H27BrN4OS/c1-4-31(5-2)23-16-10-20(11-17-23)18-29-32-25(21-12-14-22(28)15-13-21)19-34-27(32)30-24-8-6-7-9-26(24)33-3/h6-19H,4-5H2,1-3H3/b29-18+,30-27-.
What are the key properties of 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?
4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline has a molecular weight of 535.51 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-bromophenyl)-2-(2-methoxyphenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline is sourced from PubChem (CID 6902876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).