4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C12H9N3O4S — CID 5406594

IUPAC4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(O)cc1
InChIInChI=1S/C12H9N3O4S/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7-
InChIKeyXCUXNHDTDOSFAI-QPEQYQDCSA-N
MW291.29 g/mol
LogP2.13
Rot. Bonds4

About 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 5406594) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID5406594
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(O)cc1
InChIInChI=1S/C12H9N3O4S/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7-
InChIKeyXCUXNHDTDOSFAI-QPEQYQDCSA-N
XLogP2.13
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.13
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

4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
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
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
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
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
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6013567

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 5406594) is 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is XCUXNHDTDOSFAI-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7-.
What are the key properties of 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 291.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 5406594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).