(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H18N2O7S2 — CID 14599263

IUPAC(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC(c1nc2ccccc2s1)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H18N2O7S2/c1-8(21)27-12(14-19-9-6-4-5-7-10(9)28-14)11-15(22)20-13(17(23)24)18(2,3)29(25,26)16(11)20/h4-7,11-13,16H,1-3H3,(H,23,24)/t11-,12?,13+,16-/m1/s1
InChIKeyYIYPQWAWQYKTBF-HCYBMXRASA-N
MW438.48 g/mol
LogP1.35
Rot. Bonds4

About (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 14599263) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID14599263
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Name(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC(c1nc2ccccc2s1)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H18N2O7S2/c1-8(21)27-12(14-19-9-6-4-5-7-10(9)28-14)11-15(22)20-13(17(23)24)18(2,3)29(25,26)16(11)20/h4-7,11-13,16H,1-3H3,(H,23,24)/t11-,12?,13+,16-/m1/s1
InChIKeyYIYPQWAWQYKTBF-HCYBMXRASA-N
XLogP1.35
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
CID 23697535
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
(2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519090
(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319009
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319355
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 14599263) is (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)OC(c1nc2ccccc2s1)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YIYPQWAWQYKTBF-HCYBMXRASA-N. The full InChI is InChI=1S/C18H18N2O7S2/c1-8(21)27-12(14-19-9-6-4-5-7-10(9)28-14)11-15(22)20-13(17(23)24)18(2,3)29(25,26)16(11)20/h4-7,11-13,16H,1-3H3,(H,23,24)/t11-,12?,13+,16-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 14599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).