(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 66766921) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	66766921
Molecular Formula	C17H17N3O3S
Molecular Weight	343.41 g/mol
Exact Mass	343.10
IUPAC Name	(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	Cn1nc(C=C2C(=O)N3C(C(=O)O)=CS[C@H]23)c2c1C1CCC2CC1
InChI	InChI=1S/C17H17N3O3S/c1-19-14-9-4-2-8(3-5-9)13(14)11(18-19)6-10-15(21)20-12(17(22)23)7-24-16(10)20/h6-9,16H,2-5H2,1H3,(H,22,23)/t8?,9?,16-/m1/s1
InChIKey	ZCCJHQSEVDDMMV-SYYOKYABSA-N
XLogP	2.40
TPSA	75.43 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 66766921) is (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cn1nc(C=C2C(=O)N3C(C(=O)O)=CS[C@H]23)c2c1C1CCC2CC1.

What is the InChIKey of (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZCCJHQSEVDDMMV-SYYOKYABSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-19-14-9-4-2-8(3-5-9)13(14)11(18-19)6-10-15(21)20-12(17(22)23)7-24-16(10)20/h6-9,16H,2-5H2,1H3,(H,22,23)/t8?,9?,16-/m1/s1.

What are the key properties of (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 66766921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).