[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C23H19Cl2N3O3S — CID 3697887

IUPAC[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O3S/c1-14-4-3-5-17(10-14)27-23(32)28-26-13-15-6-9-20(21(11-15)30-2)31-22(29)16-7-8-18(24)19(25)12-16/h3-13H,1-2H3,(H2,27,28,32)
InChIKeyVYHDZYAEXXYAEY-UHFFFAOYSA-N
MW488.40 g/mol
LogP5.85
Rot. Bonds6

About [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 3697887) has the molecular formula C23H19Cl2N3O3S and a molecular weight of 488.40 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID3697887
Molecular FormulaC23H19Cl2N3O3S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Name[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O3S/c1-14-4-3-5-17(10-14)27-23(32)28-26-13-15-6-9-20(21(11-15)30-2)31-22(29)16-7-8-18(24)19(25)12-16/h3-13H,1-2H3,(H2,27,28,32)
InChIKeyVYHDZYAEXXYAEY-UHFFFAOYSA-N
XLogP5.85
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3748826
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4247681
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126228069
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 3697887) is [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is VYHDZYAEXXYAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S/c1-14-4-3-5-17(10-14)27-23(32)28-26-13-15-6-9-20(21(11-15)30-2)31-22(29)16-7-8-18(24)19(25)12-16/h3-13H,1-2H3,(H2,27,28,32).
What are the key properties of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 488.40 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 3697887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).