N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

C19H14N4O5S — CID 39086120

IUPACN-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O5S/c24-18(21-13-2-4-14(5-3-13)23(26)27)8-22-16-7-12(15-10-29-11-20-15)1-6-17(16)28-9-19(22)25/h1-7,10-11H,8-9H2,(H,21,24)
InChIKeyLZBUKEPUXUWTEX-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.08
Rot. Bonds5

About N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 39086120) has the molecular formula C19H14N4O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID39086120
Molecular FormulaC19H14N4O5S
Molecular Weight410.41 g/mol
Exact Mass410.07
IUPAC NameN-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O5S/c24-18(21-13-2-4-14(5-3-13)23(26)27)8-22-16-7-12(15-10-29-11-20-15)1-6-17(16)28-9-19(22)25/h1-7,10-11H,8-9H2,(H,21,24)
InChIKeyLZBUKEPUXUWTEX-UHFFFAOYSA-N
XLogP3.08
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086108
N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086105
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36666966
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (CID 39086120) is N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is LZBUKEPUXUWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S/c24-18(21-13-2-4-14(5-3-13)23(26)27)8-22-16-7-12(15-10-29-11-20-15)1-6-17(16)28-9-19(22)25/h1-7,10-11H,8-9H2,(H,21,24).
What are the key properties of N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 410.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 39086120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).