(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C10H11N5O4S2 — CID 88609307

IUPAC(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(=O)C(=O)N2C1
InChIInChI=1S/C10H11N5O4S2/c1-4(21-9-11-13-14-12-9)10(8(18)19)2-15-6(17)5(16)7(15)20-3-10/h4,7H,2-3H2,1H3,(H,18,19)(H,11,12,13,14)/t4?,7-,10?/m1/s1
InChIKeyJSCCVMTWNLNEPW-POUYQYJTSA-N
MW329.36 g/mol
LogP-0.76
Rot. Bonds4

About (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88609307) has the molecular formula C10H11N5O4S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88609307
Molecular FormulaC10H11N5O4S2
Molecular Weight329.36 g/mol
Exact Mass329.03
IUPAC Name(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(=O)C(=O)N2C1
InChIInChI=1S/C10H11N5O4S2/c1-4(21-9-11-13-14-12-9)10(8(18)19)2-15-6(17)5(16)7(15)20-3-10/h4,7H,2-3H2,1H3,(H,18,19)(H,11,12,13,14)/t4?,7-,10?/m1/s1
InChIKeyJSCCVMTWNLNEPW-POUYQYJTSA-N
XLogP-0.76
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88715000
(6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173411192
(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88613129
(6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 173411179
(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88769631
acetyloxymethyl (6R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88777595
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173433250
benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88686754
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173423012
benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70463579
(6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173411198
(6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54112051

Frequently Asked Questions

What is the IUPAC name of (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88609307) is (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(=O)C(=O)N2C1.
What is the InChIKey of (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is JSCCVMTWNLNEPW-POUYQYJTSA-N. The full InChI is InChI=1S/C10H11N5O4S2/c1-4(21-9-11-13-14-12-9)10(8(18)19)2-15-6(17)5(16)7(15)20-3-10/h4,7H,2-3H2,1H3,(H,18,19)(H,11,12,13,14)/t4?,7-,10?/m1/s1.
What are the key properties of (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7,8-dioxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88609307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).