3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid

C10H12N2O3S — CID 82377413

IUPAC3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid
SMILESCC(C)C1Sc2c[nH]c(C(=O)O)c2NC1=O
InChIInChI=1S/C10H12N2O3S/c1-4(2)8-9(13)12-6-5(16-8)3-11-7(6)10(14)15/h3-4,8,11H,1-2H3,(H,12,13)(H,14,15)
InChIKeyJCOPPGQOHHVTCI-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.78
Rot. Bonds2

About 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid

3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid (PubChem CID 82377413) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid
PubChem CID82377413
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid
SMILESCC(C)C1Sc2c[nH]c(C(=O)O)c2NC1=O
InChIInChI=1S/C10H12N2O3S/c1-4(2)8-9(13)12-6-5(16-8)3-11-7(6)10(14)15/h3-4,8,11H,1-2H3,(H,12,13)(H,14,15)
InChIKeyJCOPPGQOHHVTCI-UHFFFAOYSA-N
XLogP1.78
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-3-oxo-2-propan-2-yl-4H-pyrrolo[3,4-b][1,4]thiazine-7-carboxylic acid
CID 82377608
(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid
CID 82375694
2-(hydroxymethylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 173496185
5-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 137292365
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
2-tert-butylimino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292366
(5R)-2-(2-fluorophenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135566336
3-ethyl-1-methyl-6-propan-2-yl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one
CID 105356083
5-(1-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 101057113
2-[(2S)-3,3-dimethylbutan-2-yl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989472
4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)propanoylamino]benzoic acid
CID 18807707
3,5-dihydro-2H-thieno[2,3-c]pyrrole-4-carboxylic acid
CID 112545280

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid?
The IUPAC name of 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid (CID 82377413) is 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid is CC(C)C1Sc2c[nH]c(C(=O)O)c2NC1=O.
What is the InChIKey of 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid?
The InChIKey is JCOPPGQOHHVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-4(2)8-9(13)12-6-5(16-8)3-11-7(6)10(14)15/h3-4,8,11H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid?
3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid is sourced from PubChem (CID 82377413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).