(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N3O4S — CID 54350856

IUPAC(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(N3C(=O)C(c4ccccc4)NC3(C)C)[C@@H]2SC1
InChIInChI=1S/C19H21N3O4S/c1-10-9-27-17-14(16(24)21(17)13(10)18(25)26)22-15(23)12(20-19(22,2)3)11-7-5-4-6-8-11/h4-8,12,14,17,20H,9H2,1-3H3,(H,25,26)/t12?,14?,17-/m0/s1
InChIKeyUFQHIVIORIVWFP-AJUCZRQESA-N
MW387.46 g/mol
LogP1.54
Rot. Bonds3

About (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54350856) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54350856
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(N3C(=O)C(c4ccccc4)NC3(C)C)[C@@H]2SC1
InChIInChI=1S/C19H21N3O4S/c1-10-9-27-17-14(16(24)21(17)13(10)18(25)26)22-15(23)12(20-19(22,2)3)11-7-5-4-6-8-11/h4-8,12,14,17,20H,9H2,1-3H3,(H,25,26)/t12?,14?,17-/m0/s1
InChIKeyUFQHIVIORIVWFP-AJUCZRQESA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S)-3-methyl-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88669226
(2S,5R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24870858
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R,7S)-7-[acetyl(phenoxy)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856011
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
tert-butyl (6R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70633200
(6R,7R)-3-methyl-8-oxo-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131873008
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54350856) is (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(N3C(=O)C(c4ccccc4)NC3(C)C)[C@@H]2SC1.
What is the InChIKey of (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UFQHIVIORIVWFP-AJUCZRQESA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-9-27-17-14(16(24)21(17)13(10)18(25)26)22-15(23)12(20-19(22,2)3)11-7-5-4-6-8-11/h4-8,12,14,17,20H,9H2,1-3H3,(H,25,26)/t12?,14?,17-/m0/s1.
What are the key properties of (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54350856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).