3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

C13H10N4O3S — CID 103431064

IUPAC3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(-c3csnn3)o2)c1C(=O)O
InChIInChI=1S/C13H10N4O3S/c1-6-3-4-7(2)10(13(18)19)9(6)12-16-15-11(20-12)8-5-21-17-14-8/h3-5H,1-2H3,(H,18,19)
InChIKeyACKIVRXVENQONV-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.57
Rot. Bonds3

About 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 103431064) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID103431064
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(-c3csnn3)o2)c1C(=O)O
InChIInChI=1S/C13H10N4O3S/c1-6-3-4-7(2)10(13(18)19)9(6)12-16-15-11(20-12)8-5-21-17-14-8/h3-5H,1-2H3,(H,18,19)
InChIKeyACKIVRXVENQONV-UHFFFAOYSA-N
XLogP2.57
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431046
2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
CID 103431085
3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431047
2-methyl-5-(thiadiazol-4-yl)benzoic acid
CID 174257420
3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431050
2-[[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 65216105
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
N-methyl-1-phenyl-1-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 65215921
N-methyl-1-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 65215976
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
4-(dimethylsulfamoyl)-N-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43952033
4-methylthiadiazole;urea
CID 158551182

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 103431064) is 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(C)c(-c2nnc(-c3csnn3)o2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is ACKIVRXVENQONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-6-3-4-7(2)10(13(18)19)9(6)12-16-15-11(20-12)8-5-21-17-14-8/h3-5H,1-2H3,(H,18,19).
What are the key properties of 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 103431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).