3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide

C19H21ClN2O4S — CID 9428063

IUPAC3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide
SMILESCOc1cc(C)c(CSCC(=O)NNC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H21ClN2O4S/c1-12-7-16(25-2)17(26-3)9-14(12)10-27-11-18(23)21-22-19(24)13-5-4-6-15(20)8-13/h4-9H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyZUSCVDFUBMGQIS-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.36
Rot. Bonds7

About 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide

3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide (PubChem CID 9428063) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide
PubChem CID9428063
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide
SMILESCOc1cc(C)c(CSCC(=O)NNC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H21ClN2O4S/c1-12-7-16(25-2)17(26-3)9-14(12)10-27-11-18(23)21-22-19(24)13-5-4-6-15(20)8-13/h4-9H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyZUSCVDFUBMGQIS-UHFFFAOYSA-N
XLogP3.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-3-chlorobenzohydrazide
CID 8637210
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 9401570
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-2,4-dimethylbenzohydrazide
CID 9276938
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9427814
N-(3-chloro-2-methylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9403978
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924
N'-(3-chlorobenzoyl)-3,4-dimethylbenzohydrazide
CID 7918365
N'-(3-chlorobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 26621830
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
3-chloro-N'-[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7918329

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide (CID 9428063) is 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide is COc1cc(C)c(CSCC(=O)NNC(=O)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide?
The InChIKey is ZUSCVDFUBMGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-12-7-16(25-2)17(26-3)9-14(12)10-27-11-18(23)21-22-19(24)13-5-4-6-15(20)8-13/h4-9H,10-11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide?
3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide has a molecular weight of 408.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 9428063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).