4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C22H17N3O5S — CID 67057123

IUPAC4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(N(c2cccc(-c3nnc(-c4ccc(C(=O)O)cc4)o3)c2)S(=O)O)cc1
InChIInChI=1S/C22H17N3O5S/c1-14-5-11-18(12-6-14)25(31(28)29)19-4-2-3-17(13-19)21-24-23-20(30-21)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyGFCUNYGJRDIIEW-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.69
Rot. Bonds6

About 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 67057123) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID67057123
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(N(c2cccc(-c3nnc(-c4ccc(C(=O)O)cc4)o3)c2)S(=O)O)cc1
InChIInChI=1S/C22H17N3O5S/c1-14-5-11-18(12-6-14)25(31(28)29)19-4-2-3-17(13-19)21-24-23-20(30-21)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)(H,28,29)
InChIKeyGFCUNYGJRDIIEW-UHFFFAOYSA-N
XLogP4.69
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68689223
3-[5-[3-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-[3-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;3-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-(3-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid;4-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 159403988
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
CID 101098774
4-[4-(4-chlorophenyl)-N-sulfinoanilino]benzoic acid
CID 91377780
3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane
CID 143217290
N-ethyl-N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134063386
2-(4-tert-butylphenyl)-5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88993116
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 153436703
N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]benzamide
CID 97352338
5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 39240671

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 67057123) is 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(N(c2cccc(-c3nnc(-c4ccc(C(=O)O)cc4)o3)c2)S(=O)O)cc1.
What is the InChIKey of 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is GFCUNYGJRDIIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-14-5-11-18(12-6-14)25(31(28)29)19-4-2-3-17(13-19)21-24-23-20(30-21)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 435.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 67057123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).