2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

C21H23N3O2S — CID 135739978

IUPAC2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC/N=c1\scc(-c2ccc(C)c(C)c2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-16(10-14(13)2)19-12-27-21(22-4)24(19)23-15(3)18-9-8-17(26-5)11-20(18)25/h6-12,25H,1-5H3/b22-21-,23-15?
InChIKeyPTNSRAKUJBZCSV-IIVZCLNQSA-N
MW381.50 g/mol
LogP4.35
Rot. Bonds4

About 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135739978) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135739978
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC/N=c1\scc(-c2ccc(C)c(C)c2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-16(10-14(13)2)19-12-27-21(22-4)24(19)23-15(3)18-9-8-17(26-5)11-20(18)25/h6-12,25H,1-5H3/b22-21-,23-15?
InChIKeyPTNSRAKUJBZCSV-IIVZCLNQSA-N
XLogP4.35
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.35
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'}

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Related Compounds

3-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 23767050
5-methoxy-2-[C-methyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135713319
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-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135554108
4-[C-methyl-N-(2-methylimino-4-phenyl-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135856252
4-(2,4-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23732067
2-[N-[2-cyclohexylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 4039525
2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135768800
4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135713318
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135822977
4-[C-methyl-N-[2-methylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135681328
4-(3,4-dimethylphenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852251

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135739978) is 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is C/N=c1\scc(-c2ccc(C)c(C)c2)n1N=C(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is PTNSRAKUJBZCSV-IIVZCLNQSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-6-7-16(10-14(13)2)19-12-27-21(22-4)24(19)23-15(3)18-9-8-17(26-5)11-20(18)25/h6-12,25H,1-5H3/b22-21-,23-15?.
What are the key properties of 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 381.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135739978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).