4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

C20H21N3O2S — CID 135822977

IUPAC4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C20H21N3O2S/c1-4-21-20-23(18(12-26-20)15-7-5-13(2)6-8-15)22-14(3)17-10-9-16(24)11-19(17)25/h5-12,24-25H,4H2,1-3H3/b21-20-,22-14?
InChIKeyFRCJADJOXYUIIE-HPEBIJNISA-N
MW367.47 g/mol
LogP4.13
Rot. Bonds4

About 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135822977) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135822977
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C20H21N3O2S/c1-4-21-20-23(18(12-26-20)15-7-5-13(2)6-8-15)22-14(3)17-10-9-16(24)11-19(17)25/h5-12,24-25H,4H2,1-3H3/b21-20-,22-14?
InChIKeyFRCJADJOXYUIIE-HPEBIJNISA-N
XLogP4.13
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.13
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'}

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Related Compounds

4-[N-[4-(4-chlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135625685
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
4-[C-methyl-N-(2-methylimino-4-phenyl-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135856252
N-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 23991458
2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135554108
4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
CID 135718947
4-[C-methyl-N-[2-methylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135681328
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
4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
CID 135719459
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135739978
4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135739971

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135822977) is 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is CC/N=c1\scc(-c2ccc(C)cc2)n1N=C(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is FRCJADJOXYUIIE-HPEBIJNISA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-21-20-23(18(12-26-20)15-7-5-13(2)6-8-15)22-14(3)17-10-9-16(24)11-19(17)25/h5-12,24-25H,4H2,1-3H3/b21-20-,22-14?.
What are the key properties of 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 367.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135822977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).