4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

C23H21N3O2S2 — CID 135739971

IUPAC4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(C)c(C)c1)c1ccc(O)cc1O
InChIInChI=1S/C23H21N3O2S2/c1-14-6-7-17(11-15(14)2)24-23-26(20(13-30-23)22-5-4-10-29-22)25-16(3)19-9-8-18(27)12-21(19)28/h4-13,27-28H,1-3H3/b24-23-,25-16?
InChIKeyOWDLXHGYQRZZHZ-CTQCDUDSSA-N
MW435.57 g/mol
LogP5.81
Rot. Bonds4

About 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135739971) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135739971
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(C)c(C)c1)c1ccc(O)cc1O
InChIInChI=1S/C23H21N3O2S2/c1-14-6-7-17(11-15(14)2)24-23-26(20(13-30-23)22-5-4-10-29-22)25-16(3)19-9-8-18(27)12-21(19)28/h4-13,27-28H,1-3H3/b24-23-,25-16?
InChIKeyOWDLXHGYQRZZHZ-CTQCDUDSSA-N
XLogP5.81
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(3,4-dimethylphenyl)-3-[1-(4-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23964786
4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
CID 135718947
3-[1-(3,4-dimethylphenyl)ethylideneamino]-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23740219
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
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
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135822977
2-[N-[4-(3,4-dimethylphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135739978
N-(2,6-dimethylphenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23993638
3-[1-(2-chlorophenyl)ethylideneamino]-N-methyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23910396
4-[[2-(2,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135721919
4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135770844

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135739971) is 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is CC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(C)c(C)c1)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is OWDLXHGYQRZZHZ-CTQCDUDSSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-6-7-17(11-15(14)2)24-23-26(20(13-30-23)22-5-4-10-29-22)25-16(3)19-9-8-18(27)12-21(19)28/h4-13,27-28H,1-3H3/b24-23-,25-16?.
What are the key properties of 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 435.57 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(3,4-dimethylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135739971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).