N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

C21H18N4O3S — CID 8881942

IUPACN-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC/C(=N/NC(=O)Cc1nc(-c2ccccc2)cs1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18N4O3S/c1-13(15-7-8-18-16(9-15)22-20(27)11-28-18)24-25-19(26)10-21-23-17(12-29-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,22,27)(H,25,26)/b24-13-
InChIKeyXIKUBZVIXVHIBZ-CFRMEGHHSA-N
MW406.47 g/mol
LogP3.22
Rot. Bonds5

About N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 8881942) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID8881942
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC/C(=N/NC(=O)Cc1nc(-c2ccccc2)cs1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18N4O3S/c1-13(15-7-8-18-16(9-15)22-20(27)11-28-18)24-25-19(26)10-21-23-17(12-29-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,22,27)(H,25,26)/b24-13-
InChIKeyXIKUBZVIXVHIBZ-CFRMEGHHSA-N
XLogP3.22
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
2-(4-phenyl-1,3-thiazol-2-yl)-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8881051
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881374
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
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
2-(3-methoxyanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9039455
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 8881942) is N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is C/C(=N/NC(=O)Cc1nc(-c2ccccc2)cs1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is XIKUBZVIXVHIBZ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13(15-7-8-18-16(9-15)22-20(27)11-28-18)24-25-19(26)10-21-23-17(12-29-21)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,22,27)(H,25,26)/b24-13-.
What are the key properties of N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 8881942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).