(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H12N4O5S2 — CID 70404410

IUPAC(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncns3)[C@H]2SC1
InChIInChI=1S/C12H12N4O5S2/c1-5(17)21-2-6-3-22-10-7(15-12-13-4-14-23-12)9(18)16(10)8(6)11(19)20/h4,7,10H,2-3H2,1H3,(H,19,20)(H,13,14,15)/t7?,10-/m1/s1
InChIKeyZAXKKYNQUKGZPF-OMNKOJBGSA-N
MW356.39 g/mol
LogP0.14
Rot. Bonds5

About (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70404410) has the molecular formula C12H12N4O5S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70404410
Molecular FormulaC12H12N4O5S2
Molecular Weight356.39 g/mol
Exact Mass356.02
IUPAC Name(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncns3)[C@H]2SC1
InChIInChI=1S/C12H12N4O5S2/c1-5(17)21-2-6-3-22-10-7(15-12-13-4-14-23-12)9(18)16(10)8(6)11(19)20/h4,7,10H,2-3H2,1H3,(H,19,20)(H,13,14,15)/t7?,10-/m1/s1
InChIKeyZAXKKYNQUKGZPF-OMNKOJBGSA-N
XLogP0.14
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88631039
(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445491
(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18596067
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14349728
(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54446582
(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70479617
(6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88630845
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70404410) is (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncns3)[C@H]2SC1.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZAXKKYNQUKGZPF-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H12N4O5S2/c1-5(17)21-2-6-3-22-10-7(15-12-13-4-14-23-12)9(18)16(10)8(6)11(19)20/h4,7,10H,2-3H2,1H3,(H,19,20)(H,13,14,15)/t7?,10-/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70404410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).