(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H10N4O3S3 — CID 67789541

IUPAC(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(SCc3csnn3)CS[C@@H]12
InChIInChI=1S/C10H10N4O3S3/c11-6-8(15)14-7(10(16)17)5(3-19-9(6)14)18-1-4-2-20-13-12-4/h2,6,9H,1,3,11H2,(H,16,17)/t6?,9-/m0/s1
InChIKeyOIAUGEWHGIWPGT-HSOSERFQSA-N
MW330.42 g/mol
LogP0.31
Rot. Bonds4

About (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67789541) has the molecular formula C10H10N4O3S3 and a molecular weight of 330.42 g/mol. Its IUPAC name is (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67789541
Molecular FormulaC10H10N4O3S3
Molecular Weight330.42 g/mol
Exact Mass329.99
IUPAC Name(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(SCc3csnn3)CS[C@@H]12
InChIInChI=1S/C10H10N4O3S3/c11-6-8(15)14-7(10(16)17)5(3-19-9(6)14)18-1-4-2-20-13-12-4/h2,6,9H,1,3,11H2,(H,16,17)/t6?,9-/m0/s1
InChIKeyOIAUGEWHGIWPGT-HSOSERFQSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22888005
(6S)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56977058
(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56629738
(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-thiophen-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67908481
(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22869962
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6R)-4-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67789539
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67657315
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57264945
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67789541) is (6S)-7-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 (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(SCc3csnn3)CS[C@@H]12.
What is the InChIKey of (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OIAUGEWHGIWPGT-HSOSERFQSA-N. The full InChI is InChI=1S/C10H10N4O3S3/c11-6-8(15)14-7(10(16)17)5(3-19-9(6)14)18-1-4-2-20-13-12-4/h2,6,9H,1,3,11H2,(H,16,17)/t6?,9-/m0/s1.
What are the key properties of (6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-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 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-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 67789541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).