[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C22H16Cl3N3O3S — CID 3642298

IUPAC[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl3N3O3S/c1-30-20-9-13(12-26-28-22(32)27-16-4-2-3-14(23)10-16)5-8-19(20)31-21(29)17-7-6-15(24)11-18(17)25/h2-12H,1H3,(H2,27,28,32)
InChIKeyBIPDJFHDGHGSHI-UHFFFAOYSA-N
MW508.81 g/mol
LogP6.20
Rot. Bonds6

About [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 3642298) has the molecular formula C22H16Cl3N3O3S and a molecular weight of 508.81 g/mol. Its IUPAC name is [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID3642298
Molecular FormulaC22H16Cl3N3O3S
Molecular Weight508.81 g/mol
Exact Mass507.00
IUPAC Name[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl3N3O3S/c1-30-20-9-13(12-26-28-22(32)27-16-4-2-3-14(23)10-16)5-8-19(20)31-21(29)17-7-6-15(24)11-18(17)25/h2-12H,1H3,(H2,27,28,32)
InChIKeyBIPDJFHDGHGSHI-UHFFFAOYSA-N
XLogP6.20
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 3642298) is [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is BIPDJFHDGHGSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3S/c1-30-20-9-13(12-26-28-22(32)27-16-4-2-3-14(23)10-16)5-8-19(20)31-21(29)17-7-6-15(24)11-18(17)25/h2-12H,1H3,(H2,27,28,32).
What are the key properties of [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 508.81 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3642298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).