N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H15N3O5S — CID 1043431

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5S/c21-17(10-26-9-12-1-4-14(5-2-12)20(22)23)19-18-8-13-3-6-15-16(7-13)25-11-24-15/h1-8H,9-11H2,(H,19,21)
InChIKeyWUOPPXRAFWSMBD-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.71
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 1043431) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID1043431
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5S/c21-17(10-26-9-12-1-4-14(5-2-12)20(22)23)19-18-8-13-3-6-15-16(7-13)25-11-24-15/h1-8H,9-11H2,(H,19,21)
InChIKeyWUOPPXRAFWSMBD-UHFFFAOYSA-N
XLogP2.71
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
N-[2-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3454071
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 71454913
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029805
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 1043431) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is WUOPPXRAFWSMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c21-17(10-26-9-12-1-4-14(5-2-12)20(22)23)19-18-8-13-3-6-15-16(7-13)25-11-24-15/h1-8H,9-11H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 373.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1043431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).