2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid

C9H8N2O4S — CID 106921253

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(Sc2nc(C(=O)O)co2)oc1C
InChIInChI=1S/C9H8N2O4S/c1-4-5(2)15-9(10-4)16-8-11-6(3-14-8)7(12)13/h3H,1-2H3,(H,12,13)
InChIKeyBAMCMZGIQYNHLL-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.13
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 106921253) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid
PubChem CID106921253
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(Sc2nc(C(=O)O)co2)oc1C
InChIInChI=1S/C9H8N2O4S/c1-4-5(2)15-9(10-4)16-8-11-6(3-14-8)7(12)13/h3H,1-2H3,(H,12,13)
InChIKeyBAMCMZGIQYNHLL-UHFFFAOYSA-N
XLogP2.13
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid (CID 106921253) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid is Cc1nc(Sc2nc(C(=O)O)co2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is BAMCMZGIQYNHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c1-4-5(2)15-9(10-4)16-8-11-6(3-14-8)7(12)13/h3H,1-2H3,(H,12,13).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 240.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 106921253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).