2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid

C12H11NO5S — CID 45106365

IUPAC2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
SMILESCC1=C(c2ccccc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C12H11NO5S/c1-8-11(9-5-3-2-4-6-9)19(17,18)13(12(8)16)7-10(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYHZHCINXWBZOTI-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.67
Rot. Bonds3

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

2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid (PubChem CID 45106365) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
PubChem CID45106365
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
SMILESCC1=C(c2ccccc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C12H11NO5S/c1-8-11(9-5-3-2-4-6-9)19(17,18)13(12(8)16)7-10(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYHZHCINXWBZOTI-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl [4-methyl-5-(4-methylphenyl)-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetate
CID 3241145
[4-methyl-5-(4-methylphenyl)-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 3242875
2-(N-methyl2-phenylethenesulfonamido)acetic acid
CID 2526698
4-Hydroxy-2-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 13186358
2-[(4-Methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 46705817
N-[[(4-Fluorophenyl)methyl]sulfonyl]-N-propylglycine
CID 54898578
2-[Ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid
CID 54900039
2-[(4-Fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid
CID 79262118
2-[(2,6-Difluorophenyl)methylsulfonyl-propylamino]acetic acid
CID 120397113
2-[(2-Fluorophenyl)methylsulfonyl-propylamino]acetic acid
CID 120397336
2-[(3-Fluorophenyl)methylsulfonyl-propylamino]acetic acid
CID 120397343
[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 46261098

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid (CID 45106365) is 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid is CC1=C(c2ccccc2)S(=O)(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid?
The InChIKey is YHZHCINXWBZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-8-11(9-5-3-2-4-6-9)19(17,18)13(12(8)16)7-10(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid?
2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid has a molecular weight of 281.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid is sourced from PubChem (CID 45106365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).