3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide

C18H19N3O7S — CID 4095429

IUPAC3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H19N3O7S/c1-26-13-8-11(9-14(27-2)17(13)28-3)18(23)20-19-16(22)10-29-15-7-5-4-6-12(15)21(24)25/h4-9H,10H2,1-3H3,(H,19,22)(H,20,23)
InChIKeySWZBABKZFWVJQU-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.17
Rot. Bonds8

About 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide

3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide (PubChem CID 4095429) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
PubChem CID4095429
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H19N3O7S/c1-26-13-8-11(9-14(27-2)17(13)28-3)18(23)20-19-16(22)10-29-15-7-5-4-6-12(15)21(24)25/h4-9H,10H2,1-3H3,(H,19,22)(H,20,23)
InChIKeySWZBABKZFWVJQU-UHFFFAOYSA-N
XLogP2.17
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 4931330
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methyl-4-nitrobenzohydrazide
CID 7969929
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
3-methoxy-N'-[2-(2-nitrophenyl)acetyl]-4-propan-2-yloxybenzohydrazide
CID 7972085
3,4,5-trimethoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 9399555
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide?
The IUPAC name of 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide (CID 4095429) is 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide?
The canonical SMILES for 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide is COc1cc(C(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide?
The InChIKey is SWZBABKZFWVJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-26-13-8-11(9-14(27-2)17(13)28-3)18(23)20-19-16(22)10-29-15-7-5-4-6-12(15)21(24)25/h4-9H,10H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide?
3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide has a molecular weight of 421.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 4095429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).