(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H17NO5S2 — CID 164788855

IUPAC(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CSc2ccccc2)CSC2[C@@H](OC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H17NO5S2/c23-18-17(27-21(26)13-7-3-1-4-8-13)19-22(18)16(20(24)25)14(12-29-19)11-28-15-9-5-2-6-10-15/h1-10,17,19H,11-12H2,(H,24,25)/t17-,19?/m0/s1
InChIKeyIAENSLCTDILFBH-KKFHFHRHSA-N
MW427.50 g/mol
LogP3.26
Rot. Bonds6

About (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 164788855) has the molecular formula C21H17NO5S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID164788855
Molecular FormulaC21H17NO5S2
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC Name(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CSc2ccccc2)CSC2[C@@H](OC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H17NO5S2/c23-18-17(27-21(26)13-7-3-1-4-8-13)19-22(18)16(20(24)25)14(12-29-19)11-28-15-9-5-2-6-10-15/h1-10,17,19H,11-12H2,(H,24,25)/t17-,19?/m0/s1
InChIKeyIAENSLCTDILFBH-KKFHFHRHSA-N
XLogP3.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54374994
7-methyl-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58869048
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601957
(7R)-8-oxo-3-(phenylsulfanylmethyl)-7-[(2-pyridin-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 169116427
(6R)-8-oxo-3-(phenylsulfanylmethyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533406
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7R)-7-amino-3-[(2-methyl-6-oxopyran-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941354
7-acetamido-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69010448
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57250378
(6R)-7-(1,3-dioxoisoindol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603319
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 164788855) is (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSc2ccccc2)CSC2[C@@H](OC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IAENSLCTDILFBH-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H17NO5S2/c23-18-17(27-21(26)13-7-3-1-4-8-13)19-22(18)16(20(24)25)14(12-29-19)11-28-15-9-5-2-6-10-15/h1-10,17,19H,11-12H2,(H,24,25)/t17-,19?/m0/s1.
What are the key properties of (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 164788855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).