(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H14N4O4S3 — CID 88641537

IUPAC(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=CNC1C(=O)N2CC(CSN3C=NSC3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C11H14N4O4S3/c16-5-12-7-8(17)15-1-11(10(18)19,2-20-9(7)15)3-22-14-4-13-21-6-14/h4-5,7,9H,1-3,6H2,(H,12,16)(H,18,19)/t7?,9-,11?/m1/s1
InChIKeyMJUDGQLRCDIKJI-PUDKOPFASA-N
MW362.46 g/mol
LogP-0.32
Rot. Bonds6

About (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88641537) has the molecular formula C11H14N4O4S3 and a molecular weight of 362.46 g/mol. Its IUPAC name is (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88641537
Molecular FormulaC11H14N4O4S3
Molecular Weight362.46 g/mol
Exact Mass362.02
IUPAC Name(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=CNC1C(=O)N2CC(CSN3C=NSC3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C11H14N4O4S3/c16-5-12-7-8(17)15-1-11(10(18)19,2-20-9(7)15)3-22-14-4-13-21-6-14/h4-5,7,9H,1-3,6H2,(H,12,16)(H,18,19)/t7?,9-,11?/m1/s1
InChIKeyMJUDGQLRCDIKJI-PUDKOPFASA-N
XLogP-0.32
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88743847
silyl (6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173424234
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-2-enoyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173429409
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R)-3-(acetyloxymethyl)-7-[[3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173429370
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88847549
(6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70575492
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420796
disodium;hydride;(6R)-8-oxo-7-(propanethioylamino)-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173441969
(6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173440467
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
(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)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88641537) is (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNC1C(=O)N2CC(CSN3C=NSC3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is MJUDGQLRCDIKJI-PUDKOPFASA-N. The full InChI is InChI=1S/C11H14N4O4S3/c16-5-12-7-8(17)15-1-11(10(18)19,2-20-9(7)15)3-22-14-4-13-21-6-14/h4-5,7,9H,1-3,6H2,(H,12,16)(H,18,19)/t7?,9-,11?/m1/s1.
What are the key properties of (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 362.46 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88641537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).