1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione

C6H4ClNO2S — CID 168885483

IUPAC1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ncc(Cl)s1
InChIInChI=1S/C6H4ClNO2S/c1-3(9)5(10)6-8-2-4(7)11-6/h2H,1H3
InChIKeyNRPSOFUMUZPQHK-UHFFFAOYSA-N
MW189.62 g/mol
LogP1.57
Rot. Bonds2

About 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione

1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione (PubChem CID 168885483) has the molecular formula C6H4ClNO2S and a molecular weight of 189.62 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione
PubChem CID168885483
Molecular FormulaC6H4ClNO2S
Molecular Weight189.62 g/mol
Exact Mass188.97
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ncc(Cl)s1
InChIInChI=1S/C6H4ClNO2S/c1-3(9)5(10)6-8-2-4(7)11-6/h2H,1H3
InChIKeyNRPSOFUMUZPQHK-UHFFFAOYSA-N
XLogP1.57
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione (CID 168885483) is 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione is CC(=O)C(=O)c1ncc(Cl)s1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione?
The InChIKey is NRPSOFUMUZPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2S/c1-3(9)5(10)6-8-2-4(7)11-6/h2H,1H3.
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione?
1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione has a molecular weight of 189.62 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)propane-1,2-dione is sourced from PubChem (CID 168885483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).