spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid

C9H10N2O2S — CID 82377526

IUPACspiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)SC1(CC1)CN2
InChIInChI=1S/C9H10N2O2S/c12-8(13)6-3-5-7(11-6)14-9(1-2-9)4-10-5/h3,10-11H,1-2,4H2,(H,12,13)
InChIKeyXTKCCXWHWQLZBN-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.76
Rot. Bonds1

About spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid

spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid (PubChem CID 82377526) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid.

Molecular Properties

Compound Namespiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid
PubChem CID82377526
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Namespiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)SC1(CC1)CN2
InChIInChI=1S/C9H10N2O2S/c12-8(13)6-3-5-7(11-6)14-9(1-2-9)4-10-5/h3,10-11H,1-2,4H2,(H,12,13)
InChIKeyXTKCCXWHWQLZBN-UHFFFAOYSA-N
XLogP1.76
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid with MolForge

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Related Compounds

6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid
CID 82377717
6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopropane]-5-carboxylic acid
CID 82377721
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]-6-ol
CID 115097061
7-methylspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]
CID 115097143
3-oxospiro[4,5-dihydropyrrolo[3,2-b][1,4]thiazine-2,1'-cyclopentane]-6-carboxylic acid
CID 82377382
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
3-cyclopropyl-2-oxo-1,5-dihydropyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82377367
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
CID 115097599
1,5,6,7-tetrahydropyrrolo[2,3-f]indole-2-carboxylic acid
CID 12936177
7H-pyrrolo[2,3-c]pyridazine-6-carboxylic acid
CID 82415210

Frequently Asked Questions

What is the IUPAC name of spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid?
The IUPAC name of spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid (CID 82377526) is spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid.
What is the SMILES notation for spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid?
The canonical SMILES for spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid is O=C(O)c1cc2c([nH]1)SC1(CC1)CN2.
What is the InChIKey of spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid?
The InChIKey is XTKCCXWHWQLZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-8(13)6-3-5-7(11-6)14-9(1-2-9)4-10-5/h3,10-11H,1-2,4H2,(H,12,13).
What are the key properties of spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid?
spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid has a molecular weight of 210.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid is sourced from PubChem (CID 82377526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).