3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid

C13H11NO3S — CID 117407248

IUPAC3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)on2)S1
InChIInChI=1S/C13H11NO3S/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(15)16)17-14-10/h2-4,6-7H,5H2,1H3,(H,15,16)
InChIKeyLZBBGIPOEPZEFB-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.08
Rot. Bonds2

About 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid

3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117407248) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117407248
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)on2)S1
InChIInChI=1S/C13H11NO3S/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(15)16)17-14-10/h2-4,6-7H,5H2,1H3,(H,15,16)
InChIKeyLZBBGIPOEPZEFB-UHFFFAOYSA-N
XLogP3.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117487124
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117485393
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117407248) is 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid is CC1Cc2c(cccc2-c2cc(C(=O)O)on2)S1.
What is the InChIKey of 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is LZBBGIPOEPZEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-7-5-9-8(3-2-4-12(9)18-7)10-6-11(13(15)16)17-14-10/h2-4,6-7H,5H2,1H3,(H,15,16).
What are the key properties of 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117407248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).