4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid

C11H9NO3S2 — CID 676859

IUPAC4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCC(=O)n1c(=S)sc2ccccc21
InChIInChI=1S/C11H9NO3S2/c13-9(5-6-10(14)15)12-7-3-1-2-4-8(7)17-11(12)16/h1-4H,5-6H2,(H,14,15)
InChIKeyDMHSUSRGZQBZOV-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.94
Rot. Bonds3

About 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid

4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid (PubChem CID 676859) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
PubChem CID676859
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Name4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
SMILESO=C(O)CCC(=O)n1c(=S)sc2ccccc21
InChIInChI=1S/C11H9NO3S2/c13-9(5-6-10(14)15)12-7-3-1-2-4-8(7)17-11(12)16/h1-4H,5-6H2,(H,14,15)
InChIKeyDMHSUSRGZQBZOV-UHFFFAOYSA-N
XLogP2.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid (CID 676859) is 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid is O=C(O)CCC(=O)n1c(=S)sc2ccccc21.
What is the InChIKey of 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid?
The InChIKey is DMHSUSRGZQBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c13-9(5-6-10(14)15)12-7-3-1-2-4-8(7)17-11(12)16/h1-4H,5-6H2,(H,14,15).
What are the key properties of 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid?
4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid is sourced from PubChem (CID 676859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).