methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate

C26H22N4O6S — CID 21218714

IUPACmethyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C26H22N4O6S/c1-35-24(31)15-26(14-22(30-36-26)19-6-4-5-17(13-19)16-27)25(32)29-20-11-9-18(10-12-20)21-7-2-3-8-23(21)37(28,33)34/h2-13H,14-15H2,1H3,(H,29,32)(H2,28,33,34)
InChIKeyZCSGALSQYYRSBC-UHFFFAOYSA-N
MW518.55 g/mol
LogP2.94
Rot. Bonds7

About methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate

methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (PubChem CID 21218714) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
PubChem CID21218714
Molecular FormulaC26H22N4O6S
Molecular Weight518.55 g/mol
Exact Mass518.13
IUPAC Namemethyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C26H22N4O6S/c1-35-24(31)15-26(14-22(30-36-26)19-6-4-5-17(13-19)16-27)25(32)29-20-11-9-18(10-12-20)21-7-2-3-8-23(21)37(28,33)34/h2-13H,14-15H2,1H3,(H,29,32)(H2,28,33,34)
InChIKeyZCSGALSQYYRSBC-UHFFFAOYSA-N
XLogP2.94
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
CID 10672914
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10841052
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 11801427
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 10604270
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 10532025
3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
CID 10436294
2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 21218717
2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 100937647
methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate
CID 21218753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (CID 21218714) is methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is ZCSGALSQYYRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-35-24(31)15-26(14-22(30-36-26)19-6-4-5-17(13-19)16-27)25(32)29-20-11-9-18(10-12-20)21-7-2-3-8-23(21)37(28,33)34/h2-13H,14-15H2,1H3,(H,29,32)(H2,28,33,34).
What are the key properties of methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 518.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 21218714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).