(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C8H7NO3S — CID 11367980

IUPAC(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=CS[C@H]12
InChIInChI=1S/C8H7NO3S/c1-2-4-6(10)9-5(8(11)12)3-13-7(4)9/h2-3,7H,1H3,(H,11,12)/b4-2-/t7-/m1/s1
InChIKeyDTICXYRGVYRLNJ-DQZUBPPWSA-N
MW197.21 g/mol
LogP0.77
Rot. Bonds1

About (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11367980) has the molecular formula C8H7NO3S and a molecular weight of 197.21 g/mol. Its IUPAC name is (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11367980
Molecular FormulaC8H7NO3S
Molecular Weight197.21 g/mol
Exact Mass197.01
IUPAC Name(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=CS[C@H]12
InChIInChI=1S/C8H7NO3S/c1-2-4-6(10)9-5(8(11)12)3-13-7(4)9/h2-3,7H,1H3,(H,11,12)/b4-2-/t7-/m1/s1
InChIKeyDTICXYRGVYRLNJ-DQZUBPPWSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11367980) is (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C/C=C1/C(=O)N2C(C(=O)O)=CS[C@H]12.
What is the InChIKey of (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DTICXYRGVYRLNJ-DQZUBPPWSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-2-4-6(10)9-5(8(11)12)3-13-7(4)9/h2-3,7H,1H3,(H,11,12)/b4-2-/t7-/m1/s1.
What are the key properties of (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 197.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11367980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).