4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide

C16H12N4O5S — CID 54724584

IUPAC4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21
InChIInChI=1S/C16H12N4O5S/c1-19-11-5-3-2-4-10(11)14(21)13(16(19)23)15(22)18-17-8-9-6-7-12(26-9)20(24)25/h2-8,21H,1H3,(H,18,22)/b17-8-
InChIKeyJBGKXCAJNHRIGT-IUXPMGMMSA-N
MW372.36 g/mol
LogP1.98
Rot. Bonds4

About 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide

4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide (PubChem CID 54724584) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
PubChem CID54724584
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
SMILESCn1c(=O)c(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21
InChIInChI=1S/C16H12N4O5S/c1-19-11-5-3-2-4-10(11)14(21)13(16(19)23)15(22)18-17-8-9-6-7-12(26-9)20(24)25/h2-8,21H,1H3,(H,18,22)/b17-8-
InChIKeyJBGKXCAJNHRIGT-IUXPMGMMSA-N
XLogP1.98
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.98
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

4-hydroxy-1-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688248
1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688249
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251
N-[(E)-(2,6-dichloro-3-nitrophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54732624
4-hydroxy-1-methyl-2-oxo-N-(pyridin-4-ylmethylideneamino)quinoline-3-carboxamide
CID 54694379
N-[(Z)-(3-chlorophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54677792
4-hydroxy-1-methyl-2-oxo-N-[(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-3-carboxamide
CID 171131422
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6013567
N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-2-carboxamide
CID 5334616

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide (CID 54724584) is 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide is Cn1c(=O)c(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The InChIKey is JBGKXCAJNHRIGT-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-19-11-5-3-2-4-10(11)14(21)13(16(19)23)15(22)18-17-8-9-6-7-12(26-9)20(24)25/h2-8,21H,1H3,(H,18,22)/b17-8-.
What are the key properties of 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide has a molecular weight of 372.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54724584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).