(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C10H11N3O3S3 — CID 174532741

IUPAC(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C1C[C@H]2SCC(CSc3ncns3)(C(=O)O)CN12
InChIInChI=1S/C10H11N3O3S3/c14-6-1-7-13(6)2-10(3-17-7,8(15)16)4-18-9-11-5-12-19-9/h5,7H,1-4H2,(H,15,16)/t7-,10?/m1/s1
InChIKeyOWMPNXWYZFXXGV-PVSHWOEXSA-N
MW317.42 g/mol
LogP1.01
Rot. Bonds4

About (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174532741) has the molecular formula C10H11N3O3S3 and a molecular weight of 317.42 g/mol. Its IUPAC name is (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID174532741
Molecular FormulaC10H11N3O3S3
Molecular Weight317.42 g/mol
Exact Mass317.00
IUPAC Name(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C1C[C@H]2SCC(CSc3ncns3)(C(=O)O)CN12
InChIInChI=1S/C10H11N3O3S3/c14-6-1-7-13(6)2-10(3-17-7,8(15)16)4-18-9-11-5-12-19-9/h5,7H,1-4H2,(H,15,16)/t7-,10?/m1/s1
InChIKeyOWMPNXWYZFXXGV-PVSHWOEXSA-N
XLogP1.01
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
(6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173400591
2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387782
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347
sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 174536011
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70487046
(6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67788736
(6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683640
(5R)-7-oxo-3-(pyrazin-2-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70486622
(6R)-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174535150
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70603266

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174532741) is (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C1C[C@H]2SCC(CSc3ncns3)(C(=O)O)CN12.
What is the InChIKey of (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OWMPNXWYZFXXGV-PVSHWOEXSA-N. The full InChI is InChI=1S/C10H11N3O3S3/c14-6-1-7-13(6)2-10(3-17-7,8(15)16)4-18-9-11-5-12-19-9/h5,7H,1-4H2,(H,15,16)/t7-,10?/m1/s1.
What are the key properties of (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 317.42 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174532741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).