2-(4-chlorophenyl)-4H-1,3-thiazol-5-one

C9H6ClNOS — CID 12868618

IUPAC2-(4-chlorophenyl)-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)S1
InChIInChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)9-11-5-8(12)13-9/h1-4H,5H2
InChIKeySKUZTNQWZAYMNK-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.36
Rot. Bonds1

About 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one

2-(4-chlorophenyl)-4H-1,3-thiazol-5-one (PubChem CID 12868618) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4H-1,3-thiazol-5-one
PubChem CID12868618
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name2-(4-chlorophenyl)-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)S1
InChIInChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)9-11-5-8(12)13-9/h1-4H,5H2
InChIKeySKUZTNQWZAYMNK-UHFFFAOYSA-N
XLogP2.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one (CID 12868618) is 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one is O=C1CN=C(c2ccc(Cl)cc2)S1.
What is the InChIKey of 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one?
The InChIKey is SKUZTNQWZAYMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)9-11-5-8(12)13-9/h1-4H,5H2.
What are the key properties of 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one?
2-(4-chlorophenyl)-4H-1,3-thiazol-5-one has a molecular weight of 211.67 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4H-1,3-thiazol-5-one is sourced from PubChem (CID 12868618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).