7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C8H11NO3S — CID 71016765

IUPAC7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCC1C(=O)N2C(C(=O)O)CCSC12
InChIInChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyCCHMMANQMUMBML-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.38
Rot. Bonds1

About 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 71016765) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID71016765
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCC1C(=O)N2C(C(=O)O)CCSC12
InChIInChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyCCHMMANQMUMBML-UHFFFAOYSA-N
XLogP0.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 135196970
(4S,7S,10aS)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 57168875
(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 88848079
(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 57266825
(2S,5S,6S)-6-amino-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 93495556
(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 102211620
(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 99943676
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074
(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 143249458
2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 13228062
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 23519419
(3S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylic acid
CID 45082702

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 71016765) is 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is CC1C(=O)N2C(C(=O)O)CCSC12.
What is the InChIKey of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is CCHMMANQMUMBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12).
What are the key properties of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 201.25 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 71016765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).