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

C19H13FN4O4S — CID 86809549

IUPAC4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H13FN4O4S/c20-14-5-1-12(2-6-14)18(25)22-15-7-3-13(4-8-15)19(26)23-21-11-16-9-10-17(29-16)24(27)28/h1-11H,(H,22,25)(H,23,26)/b21-11+
InChIKeyXWSXDHDIBHOHTA-SRZZPIQSSA-N
MW412.40 g/mol
LogP3.81
Rot. Bonds6

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

4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 86809549) has the molecular formula C19H13FN4O4S and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID86809549
Molecular FormulaC19H13FN4O4S
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H13FN4O4S/c20-14-5-1-12(2-6-14)18(25)22-15-7-3-13(4-8-15)19(26)23-21-11-16-9-10-17(29-16)24(27)28/h1-11H,(H,22,25)(H,23,26)/b21-11+
InChIKeyXWSXDHDIBHOHTA-SRZZPIQSSA-N
XLogP3.81
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.81
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-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
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-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 86809549) is 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is XWSXDHDIBHOHTA-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H13FN4O4S/c20-14-5-1-12(2-6-14)18(25)22-15-7-3-13(4-8-15)19(26)23-21-11-16-9-10-17(29-16)24(27)28/h1-11H,(H,22,25)(H,23,26)/b21-11+.
What are the key properties of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 412.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 86809549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).