N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide

C21H16BrN5O5 — CID 27003858

IUPACN-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(Br)c(/C=C2\N=C(c3ccc(NC(=O)c4ncn[nH]4)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H16BrN5O5/c1-30-16-8-12(14(22)9-17(16)31-2)7-15-21(29)32-20(26-15)11-3-5-13(6-4-11)25-19(28)18-23-10-24-27-18/h3-10H,1-2H3,(H,25,28)(H,23,24,27)/b15-7-
InChIKeyYWOSYEXTKSOPPZ-CHHVJCJISA-N
MW498.29 g/mol
LogP3.18
Rot. Bonds6

About N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 27003858) has the molecular formula C21H16BrN5O5 and a molecular weight of 498.29 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID27003858
Molecular FormulaC21H16BrN5O5
Molecular Weight498.29 g/mol
Exact Mass497.03
IUPAC NameN-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(Br)c(/C=C2\N=C(c3ccc(NC(=O)c4ncn[nH]4)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H16BrN5O5/c1-30-16-8-12(14(22)9-17(16)31-2)7-15-21(29)32-20(26-15)11-3-5-13(6-4-11)25-19(28)18-23-10-24-27-18/h3-10H,1-2H3,(H,25,28)(H,23,24,27)/b15-7-
InChIKeyYWOSYEXTKSOPPZ-CHHVJCJISA-N
XLogP3.18
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

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Related Compounds

(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
N-[4-[(Z)-[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892406
N-[4-[(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 22302790
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666492
(4Z)-2-(3-bromo-4-methoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6031240
N-[4-[(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666674
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
N-[4-[(4Z)-5-oxo-4-[(2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666234
N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666370

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 27003858) is N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is COc1cc(Br)c(/C=C2\N=C(c3ccc(NC(=O)c4ncn[nH]4)cc3)OC2=O)cc1OC.
What is the InChIKey of N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YWOSYEXTKSOPPZ-CHHVJCJISA-N. The full InChI is InChI=1S/C21H16BrN5O5/c1-30-16-8-12(14(22)9-17(16)31-2)7-15-21(29)32-20(26-15)11-3-5-13(6-4-11)25-19(28)18-23-10-24-27-18/h3-10H,1-2H3,(H,25,28)(H,23,24,27)/b15-7-.
What are the key properties of N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 498.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 27003858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).