2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid

C13H13N3O4S — CID 64928750

IUPAC2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid
SMILESCc1nnc(NC(=O)CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)14-11(17)7-21-10-4-2-9(3-5-10)6-12(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,14,16,17)
InChIKeyZBDCOSJBMKYPQB-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid

2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid (PubChem CID 64928750) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid
PubChem CID64928750
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid
SMILESCc1nnc(NC(=O)CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)14-11(17)7-21-10-4-2-9(3-5-10)6-12(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,14,16,17)
InChIKeyZBDCOSJBMKYPQB-UHFFFAOYSA-N
XLogP1.74
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid
CID 64927967
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 7254564
2-(4-amino-2-chlorophenyl)sulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 43305123
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 39063542
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 63313994
2-[1-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442912
2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974901
N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838897
N-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 90603259
[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] carbamimidothioate
CID 65211655
2-phenylsulfanyl-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 16823760
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid (CID 64928750) is 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid is Cc1nnc(NC(=O)CSc2ccc(CC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid?
The InChIKey is ZBDCOSJBMKYPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)14-11(17)7-21-10-4-2-9(3-5-10)6-12(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,14,16,17).
What are the key properties of 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid?
2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid has a molecular weight of 307.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 64928750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).