2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid

C14H10N2O3S2 — CID 43092573

IUPAC2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H10N2O3S2/c17-14(18)9-4-1-2-5-10(9)21-8-12-15-16-13(19-12)11-6-3-7-20-11/h1-7H,8H2,(H,17,18)
InChIKeyUWKJYKOXUXULGJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.79
Rot. Bonds5

About 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 43092573) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
PubChem CID43092573
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H10N2O3S2/c17-14(18)9-4-1-2-5-10(9)21-8-12-15-16-13(19-12)11-6-3-7-20-11/h1-7H,8H2,(H,17,18)
InChIKeyUWKJYKOXUXULGJ-UHFFFAOYSA-N
XLogP3.79
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 43385486
2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 64915706
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 4786816
3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43303654
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methanol
CID 43558918
phenyl N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]carbamate
CID 110322337
methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
CID 96504797
3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-1-ol
CID 66126795
phenyl N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 110322484
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 41148663
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-2-amine
CID 66218968
1-phenyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110322316

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid (CID 43092573) is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is UWKJYKOXUXULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S2/c17-14(18)9-4-1-2-5-10(9)21-8-12-15-16-13(19-12)11-6-3-7-20-11/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid?
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 43092573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).