2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid

C12H12N2O3S — CID 140971697

IUPAC2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid
SMILESO=C(O)C(=O)C1CSc2cccc3c2N1CCN3
InChIInChI=1S/C12H12N2O3S/c15-11(12(16)17)8-6-18-9-3-1-2-7-10(9)14(8)5-4-13-7/h1-3,8,13H,4-6H2,(H,16,17)
InChIKeyVYPFSGZWBVKNOT-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.05
Rot. Bonds2

About 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid

2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid (PubChem CID 140971697) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid
PubChem CID140971697
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid
SMILESO=C(O)C(=O)C1CSc2cccc3c2N1CCN3
InChIInChI=1S/C12H12N2O3S/c15-11(12(16)17)8-6-18-9-3-1-2-7-10(9)14(8)5-4-13-7/h1-3,8,13H,4-6H2,(H,16,17)
InChIKeyVYPFSGZWBVKNOT-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide
CID 140971701
4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 84739665
(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
CID 69471166
4-(3,4-dihydro-2H-quinoxalin-1-yl)cyclohexane-1-carboxylic acid
CID 117030843
1-(8-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82401372
4-cyclopentyl-2,3-dihydro-1H-quinoxaline
CID 71683750
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 22036799
4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
CID 78993619
4-cyclohexyl-2,3-dihydro-1H-quinoxaline
CID 105470427
2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84628824
(10S)-10-ethyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 124674655

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid?
The IUPAC name of 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid (CID 140971697) is 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid is O=C(O)C(=O)C1CSc2cccc3c2N1CCN3.
What is the InChIKey of 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid?
The InChIKey is VYPFSGZWBVKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-11(12(16)17)8-6-18-9-3-1-2-7-10(9)14(8)5-4-13-7/h1-3,8,13H,4-6H2,(H,16,17).
What are the key properties of 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid?
2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid is sourced from PubChem (CID 140971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).