3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C14H12N4O4S — CID 6026824

IUPAC3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C14H12N4O4S/c1-9(19)16-11-4-2-3-10(7-11)14(20)17-15-8-12-5-6-13(23-12)18(21)22/h2-8H,1H3,(H,16,19)(H,17,20)/b15-8-
InChIKeyWBCWKRGWAVLCOH-NVNXTCNLSA-N
MW332.34 g/mol
LogP2.38
Rot. Bonds5

About 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 6026824) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID6026824
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C14H12N4O4S/c1-9(19)16-11-4-2-3-10(7-11)14(20)17-15-8-12-5-6-13(23-12)18(21)22/h2-8H,1H3,(H,16,19)(H,17,20)/b15-8-
InChIKeyWBCWKRGWAVLCOH-NVNXTCNLSA-N
XLogP2.38
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 172934649
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 6026824) is 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is WBCWKRGWAVLCOH-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-9(19)16-11-4-2-3-10(7-11)14(20)17-15-8-12-5-6-13(23-12)18(21)22/h2-8H,1H3,(H,16,19)(H,17,20)/b15-8-.
What are the key properties of 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 332.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 6026824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).