(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91526047) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	91526047
Molecular Formula	C15H11N3O3S2
Molecular Weight	345.41 g/mol
Exact Mass	345.02
IUPAC Name	(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	O=C(O)C1=CS[C@@H]2C(=Cc3cn4nc5c(c4s3)CCC5)C(=O)N12
InChI	InChI=1S/C15H11N3O3S2/c19-12-9(14-18(12)11(6-22-14)15(20)21)4-7-5-17-13(23-7)8-2-1-3-10(8)16-17/h4-6,14H,1-3H2,(H,20,21)/t14-/m1/s1
InChIKey	RCLCSEPQMGGXGY-CQSZACIVSA-N
XLogP	2.11
TPSA	74.91 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91526047) is (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CS[C@@H]2C(=Cc3cn4nc5c(c4s3)CCC5)C(=O)N12.

What is the InChIKey of (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RCLCSEPQMGGXGY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-12-9(14-18(12)11(6-22-14)15(20)21)4-7-5-17-13(23-7)8-2-1-3-10(8)16-17/h4-6,14H,1-3H2,(H,20,21)/t14-/m1/s1.

What are the key properties of (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 345.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91526047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).