N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H14N4O6S — CID 4023751

IUPACN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N4O6S/c21-14(19-18-8-11-2-4-15(27-11)20(23)24)9-17-16(22)10-1-3-12-13(7-10)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,17,22)(H,19,21)
InChIKeyXVYBWZGUVHFJMF-UHFFFAOYSA-N
MW390.38 g/mol
LogP1.31
Rot. Bonds6

About N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4023751) has the molecular formula C16H14N4O6S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4023751
Molecular FormulaC16H14N4O6S
Molecular Weight390.38 g/mol
Exact Mass390.06
IUPAC NameN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N4O6S/c21-14(19-18-8-11-2-4-15(27-11)20(23)24)9-17-16(22)10-1-3-12-13(7-10)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,17,22)(H,19,21)
InChIKeyXVYBWZGUVHFJMF-UHFFFAOYSA-N
XLogP1.31
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2867403
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
N-[2-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3454071

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4023751) is N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XVYBWZGUVHFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S/c21-14(19-18-8-11-2-4-15(27-11)20(23)24)9-17-16(22)10-1-3-12-13(7-10)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,17,22)(H,19,21).
What are the key properties of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 390.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4023751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).