3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid

C12H12N2O4S2 — CID 135130797

IUPAC3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
SMILESO=C1CSCSCC(=O)Nc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C12H12N2O4S2/c15-10-4-19-6-20-5-11(16)14-9-3-7(12(17)18)1-2-8(9)13-10/h1-3H,4-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyRXQGWRPYUKENBQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.70
Rot. Bonds1

About 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid

3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid (PubChem CID 135130797) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid.

Molecular Properties

Compound Name3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
PubChem CID135130797
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
SMILESO=C1CSCSCC(=O)Nc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C12H12N2O4S2/c15-10-4-19-6-20-5-11(16)14-9-3-7(12(17)18)1-2-8(9)13-10/h1-3H,4-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyRXQGWRPYUKENBQ-UHFFFAOYSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The IUPAC name of 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid (CID 135130797) is 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid.
What is the SMILES notation for 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The canonical SMILES for 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid is O=C1CSCSCC(=O)Nc2cc(C(=O)O)ccc2N1.
What is the InChIKey of 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The InChIKey is RXQGWRPYUKENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-10-4-19-6-20-5-11(16)14-9-3-7(12(17)18)1-2-8(9)13-10/h1-3H,4-6H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid is sourced from PubChem (CID 135130797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).