[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium

C18H23N2O4S2+ — CID 88503474

IUPAC[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc(C[N+](C)(C)C)c3)S[C@H]12
InChIInChI=1S/C18H22N2O4S2/c1-10(21)13-15(22)19-14(17(23)24)18(26-16(13)19)25-12-7-5-6-11(8-12)9-20(2,3)4/h5-8,10,13,16,21H,9H2,1-4H3/p+1/t10-,13+,16-/m1/s1
InChIKeyGVLGYCMQWCBYNH-AKWBHNSASA-O
MW395.53 g/mol
LogP2.15
Rot. Bonds6

About [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium

[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium (PubChem CID 88503474) has the molecular formula C18H23N2O4S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium
PubChem CID88503474
Molecular FormulaC18H23N2O4S2+
Molecular Weight395.53 g/mol
Exact Mass395.11
IUPAC Name[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc(C[N+](C)(C)C)c3)S[C@H]12
InChIInChI=1S/C18H22N2O4S2/c1-10(21)13-15(22)19-14(17(23)24)18(26-16(13)19)25-12-7-5-6-11(8-12)9-20(2,3)4/h5-8,10,13,16,21H,9H2,1-4H3/p+1/t10-,13+,16-/m1/s1
InChIKeyGVLGYCMQWCBYNH-AKWBHNSASA-O
XLogP2.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[4-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]phenyl]methyl-trimethylazanium
CID 88597948
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6S)-3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22825676
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67911862
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767

Frequently Asked Questions

What is the IUPAC name of [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium (CID 88503474) is [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc(C[N+](C)(C)C)c3)S[C@H]12.
What is the InChIKey of [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium?
The InChIKey is GVLGYCMQWCBYNH-AKWBHNSASA-O. The full InChI is InChI=1S/C18H22N2O4S2/c1-10(21)13-15(22)19-14(17(23)24)18(26-16(13)19)25-12-7-5-6-11(8-12)9-20(2,3)4/h5-8,10,13,16,21H,9H2,1-4H3/p+1/t10-,13+,16-/m1/s1.
What are the key properties of [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium?
[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium has a molecular weight of 395.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 88503474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).