[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate

C31H28Br2N2O7S2 — CID 87520462

IUPAC[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate
SMILESC=C(c1ccc(OS(C)(=O)=O)cc1)c1cccc(Br)c1.CS(=O)(=O)Oc1ccc(C2(c3cccc(Br)c3)COC(N)=N2)cc1
InChIInChI=1S/C16H15BrN2O4S.C15H13BrO3S/c1-24(20,21)23-14-7-5-11(6-8-14)16(10-22-15(18)19-16)12-3-2-4-13(17)9-12;1-11(13-4-3-5-14(16)10-13)12-6-8-15(9-7-12)19-20(2,17)18/h2-9H,10H2,1H3,(H2,18,19);3-10H,1H2,2H3
InChIKeyXNXNVLMZPJAHKY-UHFFFAOYSA-N
MW764.51 g/mol
LogP6.22
Rot. Bonds8

About [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate

[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate (PubChem CID 87520462) has the molecular formula C31H28Br2N2O7S2 and a molecular weight of 764.51 g/mol. Its IUPAC name is [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate
PubChem CID87520462
Molecular FormulaC31H28Br2N2O7S2
Molecular Weight764.51 g/mol
Exact Mass761.97
IUPAC Name[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate
SMILESC=C(c1ccc(OS(C)(=O)=O)cc1)c1cccc(Br)c1.CS(=O)(=O)Oc1ccc(C2(c3cccc(Br)c3)COC(N)=N2)cc1
InChIInChI=1S/C16H15BrN2O4S.C15H13BrO3S/c1-24(20,21)23-14-7-5-11(6-8-14)16(10-22-15(18)19-16)12-3-2-4-13(17)9-12;1-11(13-4-3-5-14(16)10-13)12-6-8-15(9-7-12)19-20(2,17)18/h2-9H,10H2,1H3,(H2,18,19);3-10H,1H2,2H3
InChIKeyXNXNVLMZPJAHKY-UHFFFAOYSA-N
XLogP6.22
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane
CID 161248107
(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67346654
4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 87365411
5-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]-2-(difluoromethoxy)phenol
CID 162557304
CID 89180418
CID 89180418
formic acid;4-(4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347084
4-[3-(3-methoxyphenyl)-4-methylphenyl]-4-phenyl-5H-1,3-oxazol-2-amine
CID 143850363
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
4-[4-(2-fluoroethoxy)phenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine;formic acid
CID 87365268
(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67348455
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;methanol
CID 143850366
4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67347587

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate (CID 87520462) is [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate is C=C(c1ccc(OS(C)(=O)=O)cc1)c1cccc(Br)c1.CS(=O)(=O)Oc1ccc(C2(c3cccc(Br)c3)COC(N)=N2)cc1.
What is the InChIKey of [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate?
The InChIKey is XNXNVLMZPJAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S.C15H13BrO3S/c1-24(20,21)23-14-7-5-11(6-8-14)16(10-22-15(18)19-16)12-3-2-4-13(17)9-12;1-11(13-4-3-5-14(16)10-13)12-6-8-15(9-7-12)19-20(2,17)18/h2-9H,10H2,1H3,(H2,18,19);3-10H,1H2,2H3.
What are the key properties of [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate?
[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate has a molecular weight of 764.51 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate is sourced from PubChem (CID 87520462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).