(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H10N4O3S3 — CID 67789539

IUPAC(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1SCc1csnn1
InChIInChI=1S/C10H10N4O3S3/c11-9-8(18-2-4-3-19-13-12-4)7(10(16)17)14-5(15)1-6(14)20-9/h3,6,9H,1-2,11H2,(H,16,17)/t6-,9?/m1/s1
InChIKeyJDFURWCTPYRZCD-VJSCVCEBSA-N
MW330.42 g/mol
LogP0.66
Rot. Bonds4

About (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67789539) has the molecular formula C10H10N4O3S3 and a molecular weight of 330.42 g/mol. Its IUPAC name is (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67789539
Molecular FormulaC10H10N4O3S3
Molecular Weight330.42 g/mol
Exact Mass329.99
IUPAC Name(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1SCc1csnn1
InChIInChI=1S/C10H10N4O3S3/c11-9-8(18-2-4-3-19-13-12-4)7(10(16)17)14-5(15)1-6(14)20-9/h3,6,9H,1-2,11H2,(H,16,17)/t6-,9?/m1/s1
InChIKeyJDFURWCTPYRZCD-VJSCVCEBSA-N
XLogP0.66
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67789541
(6R)-4-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151527774
(6R)-4-amino-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819387
(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70488167
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959
5-(thiadiazol-4-ylmethylamino)piperidin-2-one
CID 63662075
4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086

Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67789539) is (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1SCc1csnn1.
What is the InChIKey of (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JDFURWCTPYRZCD-VJSCVCEBSA-N. The full InChI is InChI=1S/C10H10N4O3S3/c11-9-8(18-2-4-3-19-13-12-4)7(10(16)17)14-5(15)1-6(14)20-9/h3,6,9H,1-2,11H2,(H,16,17)/t6-,9?/m1/s1.
What are the key properties of (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67789539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).