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

C14H11N3O3S — CID 62925499

IUPAC4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1nc(Cc2noc(-c3ccc(C(=O)O)cc3)n2)cs1
InChIInChI=1S/C14H11N3O3S/c1-8-15-11(7-21-8)6-12-16-13(20-17-12)9-2-4-10(5-3-9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyGMOMUHPTCLJENQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.79
Rot. Bonds4

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

4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 62925499) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID62925499
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1nc(Cc2noc(-c3ccc(C(=O)O)cc3)n2)cs1
InChIInChI=1S/C14H11N3O3S/c1-8-15-11(7-21-8)6-12-16-13(20-17-12)9-2-4-10(5-3-9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyGMOMUHPTCLJENQ-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 62925499) is 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid is Cc1nc(Cc2noc(-c3ccc(C(=O)O)cc3)n2)cs1.
What is the InChIKey of 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is GMOMUHPTCLJENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-15-11(7-21-8)6-12-16-13(20-17-12)9-2-4-10(5-3-9)14(18)19/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-[(2-methyl-1,3-thiazol-4-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 4-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 62925499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).