2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

C11H9NO4S2 — CID 5463760

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChIKeyKRDSXENYLDIORL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.32
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid (PubChem CID 5463760) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
PubChem CID5463760
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
SMILESO=C(O)CC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChIKeyKRDSXENYLDIORL-UHFFFAOYSA-N
XLogP2.32
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid (CID 5463760) is 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid is O=C(O)CC(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The InChIKey is KRDSXENYLDIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid has a molecular weight of 283.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid is sourced from PubChem (CID 5463760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).