3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid

C12H13NO5S — CID 79875095

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-7-8(10(14)15)5-4-6-9(7)13-11(16)12(2,3)19(13,17)18/h4-6H,1-3H3,(H,14,15)
InChIKeyQFAULULWRLZCOT-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.15
Rot. Bonds2

About 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid (PubChem CID 79875095) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
PubChem CID79875095
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-7-8(10(14)15)5-4-6-9(7)13-11(16)12(2,3)19(13,17)18/h4-6H,1-3H3,(H,14,15)
InChIKeyQFAULULWRLZCOT-UHFFFAOYSA-N
XLogP1.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
CID 79875264
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 62946930
3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
CID 104570426
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methyl-3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82514443
3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid
CID 55152859
3-(5-ethyltetrazol-1-yl)-2-methylbenzoic acid
CID 62947580
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid (CID 79875095) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid?
The InChIKey is QFAULULWRLZCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7-8(10(14)15)5-4-6-9(7)13-11(16)12(2,3)19(13,17)18/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 79875095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).