2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid

C8H5NO3S — CID 818330

IUPAC2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11)
InChIKeyGUGDWCNTMFYFRB-UHFFFAOYSA-N
MW195.20 g/mol
LogP2.19
Rot. Bonds1

About 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid

2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid (PubChem CID 818330) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid
PubChem CID818330
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11)
InChIKeyGUGDWCNTMFYFRB-UHFFFAOYSA-N
XLogP2.19
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid (CID 818330) is 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is GUGDWCNTMFYFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6/h1-3H,(H,9,13)(H,10,11).
What are the key properties of 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid?
2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 195.20 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 818330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).