6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid

C9H14ClNO5S — CID 146453644

IUPAC6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C=C(Cl)S1(O)O
InChIInChI=1S/C9H14ClNO5S/c10-7-6-8(12)11(17(7,15)16)5-3-1-2-4-9(13)14/h6,15-16H,1-5H2,(H,13,14)
InChIKeyMBVKHVXZINXTFF-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.22
Rot. Bonds6

About 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid

6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid (PubChem CID 146453644) has the molecular formula C9H14ClNO5S and a molecular weight of 283.73 g/mol. Its IUPAC name is 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid
PubChem CID146453644
Molecular FormulaC9H14ClNO5S
Molecular Weight283.73 g/mol
Exact Mass283.03
IUPAC Name6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C=C(Cl)S1(O)O
InChIInChI=1S/C9H14ClNO5S/c10-7-6-8(12)11(17(7,15)16)5-3-1-2-4-9(13)14/h6,15-16H,1-5H2,(H,13,14)
InChIKeyMBVKHVXZINXTFF-UHFFFAOYSA-N
XLogP2.22
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The IUPAC name of 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid (CID 146453644) is 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The canonical SMILES for 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)C=C(Cl)S1(O)O.
What is the InChIKey of 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The InChIKey is MBVKHVXZINXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO5S/c10-7-6-8(12)11(17(7,15)16)5-3-1-2-4-9(13)14/h6,15-16H,1-5H2,(H,13,14).
What are the key properties of 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid has a molecular weight of 283.73 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1,1-dihydroxy-3-oxo-1,2-thiazol-2-yl)hexanoic acid is sourced from PubChem (CID 146453644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).