(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H16N2O6S — CID 57321362

IUPAC(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C=Cc2ccc3ccccc3[n+]2[O-])[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C18H16N2O6S/c1-18(16(17(22)23)19-14(21)10-15(19)27(18,25)26)9-8-12-7-6-11-4-2-3-5-13(11)20(12)24/h2-9,15-16H,10H2,1H3,(H,22,23)/t15-,16+,18?/m1/s1
InChIKeyJPSMQIVXDISQKW-LNKXUWQBSA-N
MW388.40 g/mol
LogP0.69
Rot. Bonds3

About (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57321362) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57321362
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C=Cc2ccc3ccccc3[n+]2[O-])[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C18H16N2O6S/c1-18(16(17(22)23)19-14(21)10-15(19)27(18,25)26)9-8-12-7-6-11-4-2-3-5-13(11)20(12)24/h2-9,15-16H,10H2,1H3,(H,22,23)/t15-,16+,18?/m1/s1
InChIKeyJPSMQIVXDISQKW-LNKXUWQBSA-N
XLogP0.69
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10755699
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10713791
sodium (2S,3S,5R)-3-methyl-3-[(Z)-2-(1,2-oxazol-5-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23673329
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
CID 10838633
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146160268
(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 100957500
benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 19038879
(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158260716
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10251614

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57321362) is (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C=Cc2ccc3ccccc3[n+]2[O-])[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JPSMQIVXDISQKW-LNKXUWQBSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-18(16(17(22)23)19-14(21)10-15(19)27(18,25)26)9-8-12-7-6-11-4-2-3-5-13(11)20(12)24/h2-9,15-16H,10H2,1H3,(H,22,23)/t15-,16+,18?/m1/s1.
What are the key properties of (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57321362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).