3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid

C11H12N2O3S — CID 82377382

IUPAC3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)NC(=O)C1(CCCC1)S2
InChIInChI=1S/C11H12N2O3S/c14-9(15)6-5-7-8(12-6)13-10(16)11(17-7)3-1-2-4-11/h5,12H,1-4H2,(H,13,16)(H,14,15)
InChIKeyJRIVODMIANEZAK-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.07
Rot. Bonds1

About 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid

3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid (PubChem CID 82377382) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid.

Molecular Properties

Compound Name3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid
PubChem CID82377382
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)NC(=O)C1(CCCC1)S2
InChIInChI=1S/C11H12N2O3S/c14-9(15)6-5-7-8(12-6)13-10(16)11(17-7)3-1-2-4-11/h5,12H,1-4H2,(H,13,16)(H,14,15)
InChIKeyJRIVODMIANEZAK-UHFFFAOYSA-N
XLogP2.07
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid with MolForge

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Related Compounds

5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid
CID 82377526
6-hydroxy-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 70289111
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
3-hydroxy-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 91411314
6,7,8,9-tetrahydro-1H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
CID 96611218
8-fluorospiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097593
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
4-(1-methylcyclopropanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 130553027
4-(1-phenylcyclopropanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 62877078
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid
CID 88613916

Frequently Asked Questions

What is the IUPAC name of 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid?
The IUPAC name of 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid (CID 82377382) is 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid.
What is the SMILES notation for 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid?
The canonical SMILES for 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid is O=C(O)c1cc2c([nH]1)NC(=O)C1(CCCC1)S2.
What is the InChIKey of 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid?
The InChIKey is JRIVODMIANEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9(15)6-5-7-8(12-6)13-10(16)11(17-7)3-1-2-4-11/h5,12H,1-4H2,(H,13,16)(H,14,15).
What are the key properties of 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid?
3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid is sourced from PubChem (CID 82377382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).