4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C13H11N3O3S — CID 5393549

IUPAC4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyLJGPYHAVJULZAE-RIYZIHGNSA-N
MW289.32 g/mol
LogP2.73
Rot. Bonds4

About 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 5393549) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID5393549
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyLJGPYHAVJULZAE-RIYZIHGNSA-N
XLogP2.73
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
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
3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 5393549) is 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is LJGPYHAVJULZAE-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+.
What are the key properties of 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 289.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 5393549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).