3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

C19H13N5O6S — CID 171136003

IUPAC3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])s1)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H13N5O6S/c25-18(13-4-2-6-15(10-13)23(27)28)21-14-5-1-3-12(9-14)19(26)22-20-11-16-7-8-17(31-16)24(29)30/h1-11H,(H,21,25)(H,22,26)
InChIKeyQIZVKOAVWMWYGP-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.58
Rot. Bonds7

About 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 171136003) has the molecular formula C19H13N5O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID171136003
Molecular FormulaC19H13N5O6S
Molecular Weight439.41 g/mol
Exact Mass439.06
IUPAC Name3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])s1)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H13N5O6S/c25-18(13-4-2-6-15(10-13)23(27)28)21-14-5-1-3-12(9-14)19(26)22-20-11-16-7-8-17(31-16)24(29)30/h1-11H,(H,21,25)(H,22,26)
InChIKeyQIZVKOAVWMWYGP-UHFFFAOYSA-N
XLogP3.58
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.58
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

3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 172934649
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
CID 135957408
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2-chloro-N-[4-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 92847304
2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135913
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 171136003) is 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(NN=Cc1ccc([N+](=O)[O-])s1)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is QIZVKOAVWMWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O6S/c25-18(13-4-2-6-15(10-13)23(27)28)21-14-5-1-3-12(9-14)19(26)22-20-11-16-7-8-17(31-16)24(29)30/h1-11H,(H,21,25)(H,22,26).
What are the key properties of 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 439.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 171136003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).