5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one

C13H12ClNO2S — CID 23051815

IUPAC5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one
SMILESCC(C)c1[nH]c(=O)sc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c1-7(2)10-12(18-13(17)15-10)11(16)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,17)
InChIKeyINWZKDAOXILOCW-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.44
Rot. Bonds3

About 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one

5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one (PubChem CID 23051815) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one
PubChem CID23051815
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one
SMILESCC(C)c1[nH]c(=O)sc1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c1-7(2)10-12(18-13(17)15-10)11(16)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,17)
InChIKeyINWZKDAOXILOCW-UHFFFAOYSA-N
XLogP3.44
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one (CID 23051815) is 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one is CC(C)c1[nH]c(=O)sc1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one?
The InChIKey is INWZKDAOXILOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-7(2)10-12(18-13(17)15-10)11(16)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,17).
What are the key properties of 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one?
5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one has a molecular weight of 281.76 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobenzoyl)-4-propan-2-yl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 23051815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).