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

C26H25N5O6S — CID 10604270

IUPACmethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3)C2)c1
InChIInChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-22(31-37-26)18-5-2-6-19(12-18)24(27)28)25(33)30-20-10-8-16(9-11-20)17-4-3-7-21(13-17)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35)
InChIKeyDVZTUQJDBGWRKP-UHFFFAOYSA-N
MW535.58 g/mol
LogP2.35
Rot. Bonds8

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

methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (PubChem CID 10604270) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
PubChem CID10604270
Molecular FormulaC26H25N5O6S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC Namemethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3)C2)c1
InChIInChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-22(31-37-26)18-5-2-6-19(12-18)24(27)28)25(33)30-20-10-8-16(9-11-20)17-4-3-7-21(13-17)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35)
InChIKeyDVZTUQJDBGWRKP-UHFFFAOYSA-N
XLogP2.35
TPSA187.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 11801427
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 21218714
3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
CID 10436294
2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 100937647
2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 21218717
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
[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-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
CID 10556085
methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
CID 10672914
2-(3-carbamimidoylphenoxy)-N-[3-(3-sulfamoylphenyl)phenyl]pentanamide
CID 10162056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (CID 10604270) is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3)C2)c1.
What is the InChIKey of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is DVZTUQJDBGWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-22(31-37-26)18-5-2-6-19(12-18)24(27)28)25(33)30-20-10-8-16(9-11-20)17-4-3-7-21(13-17)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35).
What are the key properties of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 535.58 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 10604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).