sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H18N3NaO6S — CID 23665175

IUPACsodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3N=Cc4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H19N3O6S.Na/c1-9-12(16(18(24)25)21-15(9)14(10(2)22)17(21)23)8-20-19-7-11-5-3-4-6-13(11)28(20,26)27;/h3-7,9-10,14-15,22H,8H2,1-2H3,(H,24,25);/q;+1/p-1/t9-,10+,14+,15+;/m0./s1
InChIKeyFAROYPYEYAYMCW-OYPHEYAWSA-M
MW427.41 g/mol
LogP-4.11
Rot. Bonds4

About sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23665175) has the molecular formula C18H18N3NaO6S and a molecular weight of 427.41 g/mol. Its IUPAC name is sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23665175
Molecular FormulaC18H18N3NaO6S
Molecular Weight427.41 g/mol
Exact Mass427.08
IUPAC Namesodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3N=Cc4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H19N3O6S.Na/c1-9-12(16(18(24)25)21-15(9)14(10(2)22)17(21)23)8-20-19-7-11-5-3-4-6-13(11)28(20,26)27;/h3-7,9-10,14-15,22H,8H2,1-2H3,(H,24,25);/q;+1/p-1/t9-,10+,14+,15+;/m0./s1
InChIKeyFAROYPYEYAYMCW-OYPHEYAWSA-M
XLogP-4.11
TPSA130.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-4.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 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

sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965445
(4S,5R,6S)-3-[[2,2-dioxo-9-[2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 165363628
(4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54526566
(4S,5R,6S)-3-[[9-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59923209
(4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59894878
sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
CID 23666833
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395113
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
sodium (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139746858
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718422
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072

Frequently Asked Questions

What is the IUPAC name of sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23665175) is sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3N=Cc4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+].
What is the InChIKey of sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FAROYPYEYAYMCW-OYPHEYAWSA-M. The full InChI is InChI=1S/C18H19N3O6S.Na/c1-9-12(16(18(24)25)21-15(9)14(10(2)22)17(21)23)8-20-19-7-11-5-3-4-6-13(11)28(20,26)27;/h3-7,9-10,14-15,22H,8H2,1-2H3,(H,24,25);/q;+1/p-1/t9-,10+,14+,15+;/m0./s1.
What are the key properties of sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 427.41 g/mol, XLogP of -4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S,5R,6S)-3-[(1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23665175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).