2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid

C12H8N2O5S — CID 18967059

IUPAC2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
SMILESN#Cc1ccc2oc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C12H8N2O5S/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18)
InChIKeyWTLWJVVWARGSRE-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.72
Rot. Bonds5

About 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid

2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 18967059) has the molecular formula C12H8N2O5S and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
PubChem CID18967059
Molecular FormulaC12H8N2O5S
Molecular Weight292.27 g/mol
Exact Mass292.02
IUPAC Name2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
SMILESN#Cc1ccc2oc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C12H8N2O5S/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18)
InChIKeyWTLWJVVWARGSRE-UHFFFAOYSA-N
XLogP1.72
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid (CID 18967059) is 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid is N#Cc1ccc2oc(SC(CC(=O)O)C(=O)O)nc2c1.
What is the InChIKey of 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is WTLWJVVWARGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5S/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 292.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 18967059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).