4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C19H17N3O4S — CID 45474108

IUPAC4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-3-6-13(7-4-11)17-21-22-19(26-17)27-10-16(23)20-15-9-14(18(24)25)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyCQPJKQYYYSQKRK-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.78
Rot. Bonds6

About 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 45474108) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID45474108
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1
InChIInChI=1S/C19H17N3O4S/c1-11-3-6-13(7-4-11)17-21-22-19(26-17)27-10-16(23)20-15-9-14(18(24)25)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyCQPJKQYYYSQKRK-UHFFFAOYSA-N
XLogP3.78
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 45474108) is 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1.
What is the InChIKey of 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is CQPJKQYYYSQKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-3-6-13(7-4-11)17-21-22-19(26-17)27-10-16(23)20-15-9-14(18(24)25)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 45474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).