methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C10H12N2O5S — CID 22822354

IUPACmethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS(=O)[C@H]2C(NC=O)C(=O)N12
InChIInChI=1S/C10H12N2O5S/c1-5-3-18(16)9-6(11-4-13)8(14)12(9)7(5)10(15)17-2/h4,6,9H,3H2,1-2H3,(H,11,13)/t6?,9-,18?/m0/s1
InChIKeyREWCKRLDQOECTL-YLRTZHJSSA-N
MW272.28 g/mol
LogP-1.52
Rot. Bonds3

About methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22822354) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22822354
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Namemethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS(=O)[C@H]2C(NC=O)C(=O)N12
InChIInChI=1S/C10H12N2O5S/c1-5-3-18(16)9-6(11-4-13)8(14)12(9)7(5)10(15)17-2/h4,6,9H,3H2,1-2H3,(H,11,13)/t6?,9-,18?/m0/s1
InChIKeyREWCKRLDQOECTL-YLRTZHJSSA-N
XLogP-1.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Aminocephalosporanic acid
CID 441328
Cefacetrile
CID 91562
Cephacetrile Sodium
CID 23668837
(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6604287
3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 13729
(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7058093
Des-3,5-dichloro-4-pyridinone des-5-methyl-1,3,4-thiadiazole-2-thiol acetate Cefazedone
CID 14168081
Propyl (6r,7r)-3-methyl-8-oxo-7-(propyloxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24789354
Propyl (6r,7r)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24793512
sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 68146857
(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 9816277
3-Acetoxymethyl-5,5,8-trioxo-7-(2,2,2-trifluoro-acetylamino)-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 13629121

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22822354) is methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CS(=O)[C@H]2C(NC=O)C(=O)N12.
What is the InChIKey of methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is REWCKRLDQOECTL-YLRTZHJSSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-5-3-18(16)9-6(11-4-13)8(14)12(9)7(5)10(15)17-2/h4,6,9H,3H2,1-2H3,(H,11,13)/t6?,9-,18?/m0/s1.
What are the key properties of methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of -1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22822354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).