3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C20H23N3O5S — CID 6083724

IUPAC3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C\c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5S/c1-26-16-9-14(10-17(27-2)19(16)28-3)20(25)21-12-18(24)23-22-11-13-5-7-15(29-4)8-6-13/h5-11H,12H2,1-4H3,(H,21,25)(H,23,24)/b22-11-
InChIKeyLDQQWTFFWYMIEX-JJFYIABZSA-N
MW417.49 g/mol
LogP2.31
Rot. Bonds9

About 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 6083724) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID6083724
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C\c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5S/c1-26-16-9-14(10-17(27-2)19(16)28-3)20(25)21-12-18(24)23-22-11-13-5-7-15(29-4)8-6-13/h5-11H,12H2,1-4H3,(H,21,25)(H,23,24)/b22-11-
InChIKeyLDQQWTFFWYMIEX-JJFYIABZSA-N
XLogP2.31
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
3,5-dimethoxy-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 4692929
3,4,5-trimethoxy-N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3274051
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 4023781
N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 135648147
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135738409
2-chloro-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6007933
2-chloro-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6153463

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 6083724) is 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cc(C(=O)NCC(=O)N/N=C\c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is LDQQWTFFWYMIEX-JJFYIABZSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-26-16-9-14(10-17(27-2)19(16)28-3)20(25)21-12-18(24)23-22-11-13-5-7-15(29-4)8-6-13/h5-11H,12H2,1-4H3,(H,21,25)(H,23,24)/b22-11-.
What are the key properties of 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 6083724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).