3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H19N3O4S — CID 142648310

IUPAC3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[N+](C)(CC=CC1=C(C(=O)[O-])N2C(=O)CC2SC1)CC(N)=O
InChIInChI=1S/C14H19N3O4S/c1-17(2,7-10(15)18)5-3-4-9-8-22-12-6-11(19)16(12)13(9)14(20)21/h3-4,12H,5-8H2,1-2H3,(H2-,15,18,20,21)
InChIKeyABQQYQSMZMFHIB-UHFFFAOYSA-N
MW325.39 g/mol
LogP-1.59
Rot. Bonds6

About 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142648310) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID142648310
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[N+](C)(CC=CC1=C(C(=O)[O-])N2C(=O)CC2SC1)CC(N)=O
InChIInChI=1S/C14H19N3O4S/c1-17(2,7-10(15)18)5-3-4-9-8-22-12-6-11(19)16(12)13(9)14(20)21/h3-4,12H,5-8H2,1-2H3,(H2-,15,18,20,21)
InChIKeyABQQYQSMZMFHIB-UHFFFAOYSA-N
XLogP-1.59
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173248649
(6R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143301136
3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67569070
(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
CID 86759024
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
CID 91281473
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6R,7R)-3-[(E)-3-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-dimethylazaniumyl]prop-1-enyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131717455
sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate
CID 143301207
2-(diethylamino)ethyl 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160694615
(6R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131718065
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142648310) is 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[N+](C)(CC=CC1=C(C(=O)[O-])N2C(=O)CC2SC1)CC(N)=O.
What is the InChIKey of 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ABQQYQSMZMFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-17(2,7-10(15)18)5-3-4-9-8-22-12-6-11(19)16(12)13(9)14(20)21/h3-4,12H,5-8H2,1-2H3,(H2-,15,18,20,21).
What are the key properties of 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of -1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).