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

C19H13FN4O5S — CID 36666966

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H13FN4O5S/c20-12-3-1-11(2-4-12)14-10-30-19(21-14)22-17(25)8-23-15-7-13(24(27)28)5-6-16(15)29-9-18(23)26/h1-7,10H,8-9H2,(H,21,22,25)
InChIKeyGPEBCJGEXYQPFP-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.22
Rot. Bonds5

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 36666966) has the molecular formula C19H13FN4O5S and a molecular weight of 428.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID36666966
Molecular FormulaC19H13FN4O5S
Molecular Weight428.40 g/mol
Exact Mass428.06
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H13FN4O5S/c20-12-3-1-11(2-4-12)14-10-30-19(21-14)22-17(25)8-23-15-7-13(24(27)28)5-6-16(15)29-9-18(23)26/h1-7,10H,8-9H2,(H,21,22,25)
InChIKeyGPEBCJGEXYQPFP-UHFFFAOYSA-N
XLogP3.22
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.22
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-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 21001919
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
CID 55951639
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetamide
CID 30291511
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1193133
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55800678
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 36666966) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is GPEBCJGEXYQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O5S/c20-12-3-1-11(2-4-12)14-10-30-19(21-14)22-17(25)8-23-15-7-13(24(27)28)5-6-16(15)29-9-18(23)26/h1-7,10H,8-9H2,(H,21,22,25).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 428.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 36666966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).