[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

C24H21Cl2NO5S — CID 23908283

IUPAC[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N/c2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C24H21Cl2NO5S/c1-29-20-9-14(10-21(30-2)23(20)31-3)24(28)32-22-15(8-16(25)11-19(22)26)13-27-17-6-5-7-18(12-17)33-4/h5-13H,1-4H3/b27-13+
InChIKeyAHAWHPZMRFIOQO-UVHMKAGCSA-N
MW506.41 g/mol
LogP6.71
Rot. Bonds8

About [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 23908283) has the molecular formula C24H21Cl2NO5S and a molecular weight of 506.41 g/mol. Its IUPAC name is [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID23908283
Molecular FormulaC24H21Cl2NO5S
Molecular Weight506.41 g/mol
Exact Mass505.05
IUPAC Name[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N/c2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C24H21Cl2NO5S/c1-29-20-9-14(10-21(30-2)23(20)31-3)24(28)32-22-15(8-16(25)11-19(22)26)13-27-17-6-5-7-18(12-17)33-4/h5-13H,1-4H3/b27-13+
InChIKeyAHAWHPZMRFIOQO-UVHMKAGCSA-N
XLogP6.71
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(carbamothioylhydrazinylidene)methyl]-4,6-dichlorophenyl] 3,4,5-trimethoxybenzoate
CID 2742147
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742136
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate
CID 136694209
1-(2,4-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)methanimine
CID 3899999
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
2,4-dichloro-6-[(3-chlorophenyl)iminomethyl]phenol
CID 710336
ethyl 2-[4-bromo-2-[(3-chlorophenyl)iminomethyl]-6-methoxyphenoxy]acetate
CID 1478246
1-(3,5-dichloro-2-methoxyphenyl)-N-(2-methylphenyl)methanimine
CID 4779316
N-(2-chlorophenyl)-1-(3,5-dichloro-2-methoxyphenyl)methanimine
CID 4779300
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 23908283) is [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N/c2cccc(SC)c2)cc(OC)c1OC.
What is the InChIKey of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AHAWHPZMRFIOQO-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21Cl2NO5S/c1-29-20-9-14(10-21(30-2)23(20)31-3)24(28)32-22-15(8-16(25)11-19(22)26)13-27-17-6-5-7-18(12-17)33-4/h5-13H,1-4H3/b27-13+.
What are the key properties of [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
[2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 506.41 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(3-methylsulfanylphenyl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 23908283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).