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

C14H11N3O3S — CID 62797202

IUPAC2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1csc(Cc2noc(-c3ccccc3C(=O)O)n2)n1
InChIInChI=1S/C14H11N3O3S/c1-8-7-21-12(15-8)6-11-16-13(20-17-11)9-4-2-3-5-10(9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyRSJZPSAQASTTLC-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.79
Rot. Bonds4

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

2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 62797202) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID62797202
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1csc(Cc2noc(-c3ccccc3C(=O)O)n2)n1
InChIInChI=1S/C14H11N3O3S/c1-8-7-21-12(15-8)6-11-16-13(20-17-11)9-4-2-3-5-10(9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyRSJZPSAQASTTLC-UHFFFAOYSA-N
XLogP2.79
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

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Related Compounds

2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62799486
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846104
[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63846620
5-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 63617375
4-fluoro-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62797369
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62795815
(S)-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898638
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
2-amino-4-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136872259
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 55169574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 62797202) is 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid is Cc1csc(Cc2noc(-c3ccccc3C(=O)O)n2)n1.
What is the InChIKey of 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is RSJZPSAQASTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-7-21-12(15-8)6-11-16-13(20-17-11)9-4-2-3-5-10(9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 62797202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).