(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H15N5O4S2 — CID 70521359

IUPAC(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H]2[C@@H](C(CO)SCCn3ncnn3)C(=O)N21
InChIInChI=1S/C11H15N5O4S2/c17-3-7(21-2-1-15-13-5-12-14-15)8-9(18)16-6(11(19)20)4-22-10(8)16/h5-8,10,17H,1-4H2,(H,19,20)/t6-,7?,8-,10+/m0/s1
InChIKeyJPVKUZSLQSNFTQ-CBPDFCKOSA-N
MW345.41 g/mol
LogP-1.25
Rot. Bonds7

About (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70521359) has the molecular formula C11H15N5O4S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70521359
Molecular FormulaC11H15N5O4S2
Molecular Weight345.41 g/mol
Exact Mass345.06
IUPAC Name(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H]2[C@@H](C(CO)SCCn3ncnn3)C(=O)N21
InChIInChI=1S/C11H15N5O4S2/c17-3-7(21-2-1-15-13-5-12-14-15)8-9(18)16-6(11(19)20)4-22-10(8)16/h5-8,10,17H,1-4H2,(H,19,20)/t6-,7?,8-,10+/m0/s1
InChIKeyJPVKUZSLQSNFTQ-CBPDFCKOSA-N
XLogP-1.25
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70521359) is (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1CS[C@@H]2[C@@H](C(CO)SCCn3ncnn3)C(=O)N21.
What is the InChIKey of (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JPVKUZSLQSNFTQ-CBPDFCKOSA-N. The full InChI is InChI=1S/C11H15N5O4S2/c17-3-7(21-2-1-15-13-5-12-14-15)8-9(18)16-6(11(19)20)4-22-10(8)16/h5-8,10,17H,1-4H2,(H,19,20)/t6-,7?,8-,10+/m0/s1.
What are the key properties of (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 345.41 g/mol, XLogP of -1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-6-[2-hydroxy-1-[2-(tetrazol-2-yl)ethylsulfanyl]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70521359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).