4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol

C21H23N3O3S — CID 135772495

IUPAC4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-18(14-6-8-15(25)9-7-14)23-24-19(13-28-21(24)22-2)17-12-16(26-3)10-11-20(17)27-4/h6-13,25H,5H2,1-4H3/b22-21-,23-18?
InChIKeyTVBVIOYCKNZSHC-UJRGUCKDSA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds6

About 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol

4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol (PubChem CID 135772495) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
PubChem CID135772495
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-18(14-6-8-15(25)9-7-14)23-24-19(13-28-21(24)22-2)17-12-16(26-3)10-11-20(17)27-4/h6-13,25H,5H2,1-4H3/b22-21-,23-18?
InChIKeyTVBVIOYCKNZSHC-UJRGUCKDSA-N
XLogP4.13
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135813568
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-(2,4-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23732067
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
CID 23994084
4-(2,5-dimethoxyphenyl)-N-methyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23879982
4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135713318
4-(2,5-dimethoxyphenyl)-3-[(2-iodophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23855315
4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
(Z)-4-(2,5-dimethoxyphenyl)-N-ethyl-3-[(Z)-1-(furan-2-yl)ethylideneamino]-1,3-thiazol-2-imine
CID 6283588
5-methoxy-2-[C-methyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135713319

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol?
The IUPAC name of 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol (CID 135772495) is 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol?
The canonical SMILES for 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol is CCC(=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\C)c1ccc(O)cc1.
What is the InChIKey of 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol?
The InChIKey is TVBVIOYCKNZSHC-UJRGUCKDSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-18(14-6-8-15(25)9-7-14)23-24-19(13-28-21(24)22-2)17-12-16(26-3)10-11-20(17)27-4/h6-13,25H,5H2,1-4H3/b22-21-,23-18?.
What are the key properties of 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol?
4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol has a molecular weight of 397.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol is sourced from PubChem (CID 135772495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).