3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H9NO5S — CID 70408693

IUPAC3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C=CC1SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H9NO5S/c11-5-3-6-10(5)8(9(14)15)4(16-6)1-2-7(12)13/h1-2,4,6,8H,3H2,(H,12,13)(H,14,15)
InChIKeyPRCXKJDRWPDCCI-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.25
Rot. Bonds3

About 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70408693) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70408693
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C=CC1SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H9NO5S/c11-5-3-6-10(5)8(9(14)15)4(16-6)1-2-7(12)13/h1-2,4,6,8H,3H2,(H,12,13)(H,14,15)
InChIKeyPRCXKJDRWPDCCI-UHFFFAOYSA-N
XLogP-0.25
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Acetylmethylenepenicillanic acid
CID 6439641
(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20839360
(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 15946881
(2S,5R)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134167
(6E)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13856417
(2S,5R,6E)-3,3-dimethyl-6-(3-methyl-2-oxobutylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18597478
(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873178
(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873183
(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873187
(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873189
(2S,3S,5R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873191
(2S,3S,5R)-3-[(E)-3-hydroxyprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873200

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70408693) is 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)C=CC1SC2CC(=O)N2C1C(=O)O.
What is the InChIKey of 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PRCXKJDRWPDCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-5-3-6-10(5)8(9(14)15)4(16-6)1-2-7(12)13/h1-2,4,6,8H,3H2,(H,12,13)(H,14,15).
What are the key properties of 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70408693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).