4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol

C20H19N3O2S — CID 135770844

IUPAC4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C20H19N3O2S/c1-3-11-21-20-23(18(13-26-20)15-7-5-4-6-8-15)22-14(2)17-10-9-16(24)12-19(17)25/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-14?
InChIKeyMAGMTOCUZLBVGQ-HPEBIJNISA-N
MW365.46 g/mol
LogP3.99
Rot. Bonds5

About 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol

4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol (PubChem CID 135770844) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
PubChem CID135770844
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C20H19N3O2S/c1-3-11-21-20-23(18(13-26-20)15-7-5-4-6-8-15)22-14(2)17-10-9-16(24)12-19(17)25/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-14?
InChIKeyMAGMTOCUZLBVGQ-HPEBIJNISA-N
XLogP3.99
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[N-[4-(3,4-dimethylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135841566
4-[C-methyl-N-(2-methylimino-4-phenyl-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135856252
2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135554108
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135822977
4-[N-[4-(4-chlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135625685
4-phenyl-3-(4-phenylbutan-2-ylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23733179
4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
CID 135718947
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
CID 135778684
6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551307
N-methyl-4-phenyl-3-(1-phenylethylideneamino)-1,3-thiazol-2-imine
CID 23936914
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962

Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol (CID 135770844) is 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol is C=CC/N=c1\scc(-c2ccccc2)n1N=C(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol?
The InChIKey is MAGMTOCUZLBVGQ-HPEBIJNISA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-11-21-20-23(18(13-26-20)15-7-5-4-6-8-15)22-14(2)17-10-9-16(24)12-19(17)25/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-14?.
What are the key properties of 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol?
4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol has a molecular weight of 365.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135770844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).