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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Related Compounds

3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid
CID 651861
2-(2,4-Dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetic acid
CID 3108003
5-Thiazolidineaceticacid, 4-oxo-3-phenyl-2-thioxo-
CID 316086
3(2H)-Benzothiazolepropanoic acid, 2-thioxo-
CID 20461206
2-Oxo-3(2H)-benzothiazolebutanoic acid
CID 5242333
Ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate
CID 86220358
3-(2,3-Dimethyl-1,3-benzothiazol-2-yl)propanoic acid
CID 354704
3-But-3-enoyl-3-hydrobenzothiazol-2-one
CID 676858
1-[2-(Methylthio)phenyl]-5-oxo-3-pyrrolidinecarboxylic acid
CID 2741836
4-{[2-(Methylthio)phenyl]amino}-4-oxobutanoic acid
CID 6465946
3-Propanoyl-1,3-benzothiazol-2-one
CID 11138280
3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19819515

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).