(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H19N5O7S4 — CID 88796322

IUPAC(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=S)N(c1cccnc1)C1C(=O)N2CC(CSc3nnc(CS(=O)(=O)O)o3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C18H19N5O7S4/c1-10(31)23(11-3-2-4-19-5-11)13-14(24)22-7-18(16(25)26,8-32-15(13)22)9-33-17-21-20-12(30-17)6-34(27,28)29/h2-5,13,15H,6-9H2,1H3,(H,25,26)(H,27,28,29)/t13?,15-,18?/m1/s1
InChIKeyUHJSTHDJIMKLSN-NSWWBONSSA-N
MW545.65 g/mol
LogP1.15
Rot. Bonds8

About (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88796322) has the molecular formula C18H19N5O7S4 and a molecular weight of 545.65 g/mol. Its IUPAC name is (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88796322
Molecular FormulaC18H19N5O7S4
Molecular Weight545.65 g/mol
Exact Mass545.02
IUPAC Name(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=S)N(c1cccnc1)C1C(=O)N2CC(CSc3nnc(CS(=O)(=O)O)o3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C18H19N5O7S4/c1-10(31)23(11-3-2-4-19-5-11)13-14(24)22-7-18(16(25)26,8-32-15(13)22)9-33-17-21-20-12(30-17)6-34(27,28)29/h2-5,13,15H,6-9H2,1H3,(H,25,26)(H,27,28,29)/t13?,15-,18?/m1/s1
InChIKeyUHJSTHDJIMKLSN-NSWWBONSSA-N
XLogP1.15
TPSA167.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88796322) is (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=S)N(c1cccnc1)C1C(=O)N2CC(CSc3nnc(CS(=O)(=O)O)o3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is UHJSTHDJIMKLSN-NSWWBONSSA-N. The full InChI is InChI=1S/C18H19N5O7S4/c1-10(31)23(11-3-2-4-19-5-11)13-14(24)22-7-18(16(25)26,8-32-15(13)22)9-33-17-21-20-12(30-17)6-34(27,28)29/h2-5,13,15H,6-9H2,1H3,(H,25,26)(H,27,28,29)/t13?,15-,18?/m1/s1.
What are the key properties of (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 545.65 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88796322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).