(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H15N3O3S — CID 46182627

IUPAC(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3ccc4nc5n(c4c3)CCCS5)C(=O)N12
InChIInChI=1S/C18H15N3O3S/c22-16-11(13-4-5-14(17(23)24)21(13)16)8-10-2-3-12-15(9-10)20-6-1-7-25-18(20)19-12/h2-3,5,8-9,13H,1,4,6-7H2,(H,23,24)/b11-8+
InChIKeyGUNIFIMKKQRDFM-DHZHZOJOSA-N
MW353.40 g/mol
LogP2.50
Rot. Bonds2

About (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 46182627) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID46182627
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3ccc4nc5n(c4c3)CCCS5)C(=O)N12
InChIInChI=1S/C18H15N3O3S/c22-16-11(13-4-5-14(17(23)24)21(13)16)8-10-2-3-12-15(9-10)20-6-1-7-25-18(20)19-12/h2-3,5,8-9,13H,1,4,6-7H2,(H,23,24)/b11-8+
InChIKeyGUNIFIMKKQRDFM-DHZHZOJOSA-N
XLogP2.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46182627) is (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CCC2/C(=C\c3ccc4nc5n(c4c3)CCCS5)C(=O)N12.
What is the InChIKey of (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GUNIFIMKKQRDFM-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-16-11(13-4-5-14(17(23)24)21(13)16)8-10-2-3-12-15(9-10)20-6-1-7-25-18(20)19-12/h2-3,5,8-9,13H,1,4,6-7H2,(H,23,24)/b11-8+.
What are the key properties of (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 46182627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).