5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide

C21H16FN3O3S — CID 9298327

IUPAC5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H16FN3O3S/c1-12(14-4-7-17-16(10-14)23-20(26)11-28-17)24-25-21(27)19-9-8-18(29-19)13-2-5-15(22)6-3-13/h2-10H,11H2,1H3,(H,23,26)(H,25,27)/b24-12-
InChIKeyQPZAMOPYMANYSI-MSXFZWOLSA-N
MW409.44 g/mol
LogP4.04
Rot. Bonds4

About 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide

5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide (PubChem CID 9298327) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide
PubChem CID9298327
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H16FN3O3S/c1-12(14-4-7-17-16(10-14)23-20(26)11-28-17)24-25-21(27)19-9-8-18(29-19)13-2-5-15(22)6-3-13/h2-10H,11H2,1H3,(H,23,26)(H,25,27)/b24-12-
InChIKeyQPZAMOPYMANYSI-MSXFZWOLSA-N
XLogP4.04
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide with MolForge

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Related Compounds

methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
2-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
2-(3-methoxyanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9039455
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881942
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide (CID 9298327) is 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide is C/C(=N/NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide?
The InChIKey is QPZAMOPYMANYSI-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12(14-4-7-17-16(10-14)23-20(26)11-28-17)24-25-21(27)19-9-8-18(29-19)13-2-5-15(22)6-3-13/h2-10H,11H2,1H3,(H,23,26)(H,25,27)/b24-12-.
What are the key properties of 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide?
5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 9298327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).