4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol

C21H23N3O4S — CID 135713318

IUPAC4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3O4S/c1-13(14-6-8-16(25)9-7-14)23-24-17(12-29-21(24)22-2)15-10-18(26-3)20(28-5)19(11-15)27-4/h6-12,25H,1-5H3/b22-21-,23-13?
InChIKeyYCGVQULGRKYTBW-RYRILWMESA-N
MW413.50 g/mol
LogP3.75
Rot. Bonds6

About 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol

4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (PubChem CID 135713318) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
PubChem CID135713318
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3O4S/c1-13(14-6-8-16(25)9-7-14)23-24-17(12-29-21(24)22-2)15-10-18(26-3)20(28-5)19(11-15)27-4/h6-12,25H,1-5H3/b22-21-,23-13?
InChIKeyYCGVQULGRKYTBW-RYRILWMESA-N
XLogP3.75
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135840593
4-[C-methyl-N-[2-methylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135681328
3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
4-[N-[2-(2,5-dimethylphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
CID 23824375
N-methyl-4-phenyl-3-(1-phenylethylideneamino)-1,3-thiazol-2-imine
CID 23936914
4-[N-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135765759
2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135755983
N-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23732679
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135739978
4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
CID 135772495
4-[C-methyl-N-(2-methylimino-4-phenyl-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135856252
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 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The IUPAC name of 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (CID 135713318) is 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The canonical SMILES for 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccc(O)cc1.
What is the InChIKey of 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The InChIKey is YCGVQULGRKYTBW-RYRILWMESA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(14-6-8-16(25)9-7-14)23-24-17(12-29-21(24)22-2)15-10-18(26-3)20(28-5)19(11-15)27-4/h6-12,25H,1-5H3/b22-21-,23-13?.
What are the key properties of 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol has a molecular weight of 413.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is sourced from PubChem (CID 135713318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).