(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H15NO3S — CID 174535150

IUPAC(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C1C[C@H]2SCC(C=Cc3ccccc3)(C(=O)O)CN12
InChIInChI=1S/C15H15NO3S/c17-12-8-13-16(12)9-15(10-20-13,14(18)19)7-6-11-4-2-1-3-5-11/h1-7,13H,8-10H2,(H,18,19)/t13-,15?/m1/s1
InChIKeyCZYBLQPVPWYVMV-AFYYWNPRSA-N
MW289.36 g/mol
LogP2.08
Rot. Bonds3

About (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174535150) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID174535150
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C1C[C@H]2SCC(C=Cc3ccccc3)(C(=O)O)CN12
InChIInChI=1S/C15H15NO3S/c17-12-8-13-16(12)9-15(10-20-13,14(18)19)7-6-11-4-2-1-3-5-11/h1-7,13H,8-10H2,(H,18,19)/t13-,15?/m1/s1
InChIKeyCZYBLQPVPWYVMV-AFYYWNPRSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 174536011
(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174532741
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 154106781
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4Z)-4-[(E)-2-oxo-4-phenylbut-3-enylidene]azetidin-2-one
CID 11830779
1-[(E)-2-phenylethenyl]cyclopropan-1-ol
CID 15686065
benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67939127
1-[3-(3-aminoprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169464255
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174535150) is (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C1C[C@H]2SCC(C=Cc3ccccc3)(C(=O)O)CN12.
What is the InChIKey of (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is CZYBLQPVPWYVMV-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-12-8-13-16(12)9-15(10-20-13,14(18)19)7-6-11-4-2-1-3-5-11/h1-7,13H,8-10H2,(H,18,19)/t13-,15?/m1/s1.
What are the key properties of (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174535150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).