4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid

C7H8INO3S — CID 66222182

IUPAC4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1cc(I)sc1=O
InChIInChI=1S/C7H8INO3S/c8-5-4-9(7(12)13-5)3-1-2-6(10)11/h4H,1-3H2,(H,10,11)
InChIKeyQHFXCNAAIWOJTD-UHFFFAOYSA-N
MW313.12 g/mol
LogP1.38
Rot. Bonds4

About 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid

4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid (PubChem CID 66222182) has the molecular formula C7H8INO3S and a molecular weight of 313.12 g/mol. Its IUPAC name is 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid
PubChem CID66222182
Molecular FormulaC7H8INO3S
Molecular Weight313.12 g/mol
Exact Mass312.93
IUPAC Name4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1cc(I)sc1=O
InChIInChI=1S/C7H8INO3S/c8-5-4-9(7(12)13-5)3-1-2-6(10)11/h4H,1-3H2,(H,10,11)
InChIKeyQHFXCNAAIWOJTD-UHFFFAOYSA-N
XLogP1.38
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid?
The IUPAC name of 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid (CID 66222182) is 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid is O=C(O)CCCn1cc(I)sc1=O.
What is the InChIKey of 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid?
The InChIKey is QHFXCNAAIWOJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO3S/c8-5-4-9(7(12)13-5)3-1-2-6(10)11/h4H,1-3H2,(H,10,11).
What are the key properties of 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid?
4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid has a molecular weight of 313.12 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-2-oxo-1,3-thiazol-3-yl)butanoic acid is sourced from PubChem (CID 66222182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).