2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

C21H20BrN3O2S — CID 135554108

IUPAC2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC=CC/N=c1\scc(-c2ccc(Br)cc2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C21H20BrN3O2S/c1-4-11-23-21-25(19(13-28-21)15-5-7-16(22)8-6-15)24-14(2)18-10-9-17(27-3)12-20(18)26/h4-10,12-13,26H,1,11H2,2-3H3/b23-21-,24-14?
InChIKeyWORYTLBNSCVDKB-VPPYWVBKSA-N
MW458.38 g/mol
LogP5.05
Rot. Bonds6

About 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135554108) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135554108
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC=CC/N=c1\scc(-c2ccc(Br)cc2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C21H20BrN3O2S/c1-4-11-23-21-25(19(13-28-21)15-5-7-16(22)8-6-15)24-14(2)18-10-9-17(27-3)12-20(18)26/h4-10,12-13,26H,1,11H2,2-3H3/b23-21-,24-14?
InChIKeyWORYTLBNSCVDKB-VPPYWVBKSA-N
XLogP5.05
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135770844
4-[N-[4-(3,4-dimethylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135841566
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135739978
2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
CID 135778684
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135822977
2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135768800
2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 4039525
4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
5-methoxy-2-[C-methyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135713319
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
4-[N-[4-(4-chlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135625685
3-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 23767050

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135554108) is 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is C=CC/N=c1\scc(-c2ccc(Br)cc2)n1N=C(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is WORYTLBNSCVDKB-VPPYWVBKSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-4-11-23-21-25(19(13-28-21)15-5-7-16(22)8-6-15)24-14(2)18-10-9-17(27-3)12-20(18)26/h4-10,12-13,26H,1,11H2,2-3H3/b23-21-,24-14?.
What are the key properties of 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 458.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135554108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).