N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C20H16BrN3O2 — CID 1019711

IUPACN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=C/C(Br)=C/c1ccccc1
InChIInChI=1S/C20H16BrN3O2/c1-14-18(19(24-26-14)16-10-6-3-7-11-16)20(25)23-22-13-17(21)12-15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)/b17-12-,22-13?
InChIKeyHDRFNPRIGZRYDC-ORVXBBLMSA-N
MW410.27 g/mol
LogP4.80
Rot. Bonds5

About N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1019711) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1019711
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=C/C(Br)=C/c1ccccc1
InChIInChI=1S/C20H16BrN3O2/c1-14-18(19(24-26-14)16-10-6-3-7-11-16)20(25)23-22-13-17(21)12-15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)/b17-12-,22-13?
InChIKeyHDRFNPRIGZRYDC-ORVXBBLMSA-N
XLogP4.80
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(2-isopropoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 6873548
5-methyl-3-phenyl-N'-(3-phenyl-2-propenylidene)-4-isoxazolecarbohydrazide
CID 9583373
N'-(4-bromobenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9618001
N'-(2-hydroxy-3-methylbenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489040
N'-(4-ethoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9555452
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529
5-Methyl-N-(4-morpholinyl)-3-phenyl-4-isoxazolecarboxamide
CID 539730
5-Methyl-3-phenylisoxazole-4-carboxamide
CID 644844
N'-(3-methoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 6877462
N'-(2-chloro-6-fluorobenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 6895269
3-ethyl-N'-(4-ethylbenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9377267

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1019711) is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NN=C/C(Br)=C/c1ccccc1.
What is the InChIKey of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is HDRFNPRIGZRYDC-ORVXBBLMSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-14-18(19(24-26-14)16-10-6-3-7-11-16)20(25)23-22-13-17(21)12-15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)/b17-12-,22-13?.
What are the key properties of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 410.27 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1019711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).