2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid

C11H10N2O5S2 — CID 106921145

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid
SMILESCc1coc(Sc2ccc(S(N)(=O)=O)cc2C(=O)O)n1
InChIInChI=1S/C11H10N2O5S2/c1-6-5-18-11(13-6)19-9-3-2-7(20(12,16)17)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)(H2,12,16,17)
InChIKeyJTHVCIPTUITFHO-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.48
Rot. Bonds4

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid (PubChem CID 106921145) has the molecular formula C11H10N2O5S2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid
PubChem CID106921145
Molecular FormulaC11H10N2O5S2
Molecular Weight314.34 g/mol
Exact Mass314.00
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid
SMILESCc1coc(Sc2ccc(S(N)(=O)=O)cc2C(=O)O)n1
InChIInChI=1S/C11H10N2O5S2/c1-6-5-18-11(13-6)19-9-3-2-7(20(12,16)17)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)(H2,12,16,17)
InChIKeyJTHVCIPTUITFHO-UHFFFAOYSA-N
XLogP1.48
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid (CID 106921145) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid is Cc1coc(Sc2ccc(S(N)(=O)=O)cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid?
The InChIKey is JTHVCIPTUITFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S2/c1-6-5-18-11(13-6)19-9-3-2-7(20(12,16)17)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)(H2,12,16,17).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 106921145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).