2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid

C11H11NO3S — CID 81357729

IUPAC2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCSCCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-6-7(11(13)14)2-3-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyZBVGZWPDOJONIN-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.43
Rot. Bonds4

About 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid

2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81357729) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81357729
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCSCCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-6-7(11(13)14)2-3-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyZBVGZWPDOJONIN-UHFFFAOYSA-N
XLogP2.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 81340602
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid (CID 81357729) is 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid is CSCCc1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is ZBVGZWPDOJONIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-6-7(11(13)14)2-3-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid?
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81357729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).