(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H16N2O5S3 — CID 15679275

IUPAC(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3CCS(=O)(=O)C3)CS[C@H]12
InChIInChI=1S/C12H16N2O5S3/c13-8-10(15)14-9(12(16)17)6(4-21-11(8)14)3-20-7-1-2-22(18,19)5-7/h7-8,11H,1-5,13H2,(H,16,17)/t7?,8-,11-/m1/s1
InChIKeyXRCSXLNNVYMXSY-XLQYWTITSA-N
MW364.47 g/mol
LogP-0.51
Rot. Bonds4

About (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15679275) has the molecular formula C12H16N2O5S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID15679275
Molecular FormulaC12H16N2O5S3
Molecular Weight364.47 g/mol
Exact Mass364.02
IUPAC Name(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3CCS(=O)(=O)C3)CS[C@H]12
InChIInChI=1S/C12H16N2O5S3/c13-8-10(15)14-9(12(16)17)6(4-21-11(8)14)3-20-7-1-2-22(18,19)5-7/h7-8,11H,1-5,13H2,(H,16,17)/t7?,8-,11-/m1/s1
InChIKeyXRCSXLNNVYMXSY-XLQYWTITSA-N
XLogP-0.51
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15679275) is (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3CCS(=O)(=O)C3)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XRCSXLNNVYMXSY-XLQYWTITSA-N. The full InChI is InChI=1S/C12H16N2O5S3/c13-8-10(15)14-9(12(16)17)6(4-21-11(8)14)3-20-7-1-2-22(18,19)5-7/h7-8,11H,1-5,13H2,(H,16,17)/t7?,8-,11-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15679275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).