2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid

C12H10ClNO5S — CID 46261103

IUPAC2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C12H10ClNO5S/c1-7-11(8-2-4-9(13)5-3-8)20(18,19)14(12(7)17)6-10(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHWPNTBYJDWUEJS-UHFFFAOYSA-N
MW315.73 g/mol
LogP1.33
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid

2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid (PubChem CID 46261103) has the molecular formula C12H10ClNO5S and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
PubChem CID46261103
Molecular FormulaC12H10ClNO5S
Molecular Weight315.73 g/mol
Exact Mass315.00
IUPAC Name2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C12H10ClNO5S/c1-7-11(8-2-4-9(13)5-3-8)20(18,19)14(12(7)17)6-10(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHWPNTBYJDWUEJS-UHFFFAOYSA-N
XLogP1.33
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid (CID 46261103) is 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid is CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
The InChIKey is HWPNTBYJDWUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5S/c1-7-11(8-2-4-9(13)5-3-8)20(18,19)14(12(7)17)6-10(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid?
2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid has a molecular weight of 315.73 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetic acid is sourced from PubChem (CID 46261103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).