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

C22H25N3O4S — CID 135840593

IUPAC4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\C)c1ccc(O)cc1
InChIInChI=1S/C22H25N3O4S/c1-6-17(14-7-9-16(26)10-8-14)24-25-18(13-30-22(25)23-2)15-11-19(27-3)21(29-5)20(12-15)28-4/h7-13,26H,6H2,1-5H3/b23-22-,24-17?
InChIKeyLPQMCYKZIRPFHC-AMQXAWOUSA-N
MW427.53 g/mol
LogP4.14
Rot. Bonds7

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

4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (PubChem CID 135840593) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
PubChem CID135840593
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\C)c1ccc(O)cc1
InChIInChI=1S/C22H25N3O4S/c1-6-17(14-7-9-16(26)10-8-14)24-25-18(13-30-22(25)23-2)15-11-19(27-3)21(29-5)20(12-15)28-4/h7-13,26H,6H2,1-5H3/b23-22-,24-17?
InChIKeyLPQMCYKZIRPFHC-AMQXAWOUSA-N
XLogP4.14
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.14
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-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135713318
4-[N-[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]-C-ethylcarbonimidoyl]phenol
CID 135772495
4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135813568
4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135594175
N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23941442
3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
N-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23732679
4-[C-methyl-N-[2-methylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135681328
6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23820906
6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135755983
3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-N-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23796469

Frequently Asked Questions

What is the IUPAC name of 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The IUPAC name of 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (CID 135840593) is 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The canonical SMILES for 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is CCC(=Nn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\C)c1ccc(O)cc1.
What is the InChIKey of 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The InChIKey is LPQMCYKZIRPFHC-AMQXAWOUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-6-17(14-7-9-16(26)10-8-14)24-25-18(13-30-22(25)23-2)15-11-19(27-3)21(29-5)20(12-15)28-4/h7-13,26H,6H2,1-5H3/b23-22-,24-17?.
What are the key properties of 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol has a molecular weight of 427.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-ethyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is sourced from PubChem (CID 135840593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).