2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid

C10H9NO4S — CID 131409068

IUPAC2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid
SMILESCSc1ccc2oc(C(O)C(=O)O)nc2c1
InChIInChI=1S/C10H9NO4S/c1-16-5-2-3-7-6(4-5)11-9(15-7)8(12)10(13)14/h2-4,8,12H,1H3,(H,13,14)
InChIKeyCQYOECPFOBVQDW-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.67
Rot. Bonds3

About 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid

2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid (PubChem CID 131409068) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid
PubChem CID131409068
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid
SMILESCSc1ccc2oc(C(O)C(=O)O)nc2c1
InChIInChI=1S/C10H9NO4S/c1-16-5-2-3-7-6(4-5)11-9(15-7)8(12)10(13)14/h2-4,8,12H,1H3,(H,13,14)
InChIKeyCQYOECPFOBVQDW-UHFFFAOYSA-N
XLogP1.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-formyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118842817
2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
CID 118842739
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-ethyl-5-methylsulfanyl-1,3-benzoxazole
CID 131029020
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-chloro-5-methylsulfanylbenzamide
CID 110278921
2-ethoxy-5-methylsulfanyl-1,3-benzoxazole
CID 130894860
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2-(difluoromethyl)-1,3-benzoxazol-5-ol
CID 118843102

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid (CID 131409068) is 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid is CSc1ccc2oc(C(O)C(=O)O)nc2c1.
What is the InChIKey of 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The InChIKey is CQYOECPFOBVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-16-5-2-3-7-6(4-5)11-9(15-7)8(12)10(13)14/h2-4,8,12H,1H3,(H,13,14).
What are the key properties of 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid?
2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid has a molecular weight of 239.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid is sourced from PubChem (CID 131409068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).