(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

C10H11N5O3S3 — CID 151527774

IUPAC(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
SMILESNc1nnc(SCC2=C(C(=O)O)N3C(=O)C[C@H]3SC2N)s1
InChIInChI=1S/C10H11N5O3S3/c11-7-3(2-19-10-14-13-9(12)21-10)6(8(17)18)15-4(16)1-5(15)20-7/h5,7H,1-2,11H2,(H2,12,13)(H,17,18)/t5-,7?/m1/s1
InChIKeyPVVJOSGUZQNOLP-FOUAAFFMSA-N
MW345.43 g/mol
LogP0.14
Rot. Bonds4

About (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

(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 (PubChem CID 151527774) has the molecular formula C10H11N5O3S3 and a molecular weight of 345.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID151527774
Molecular FormulaC10H11N5O3S3
Molecular Weight345.43 g/mol
Exact Mass345.00
IUPAC Name(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
SMILESNc1nnc(SCC2=C(C(=O)O)N3C(=O)C[C@H]3SC2N)s1
InChIInChI=1S/C10H11N5O3S3/c11-7-3(2-19-10-14-13-9(12)21-10)6(8(17)18)15-4(16)1-5(15)20-7/h5,7H,1-2,11H2,(H2,12,13)(H,17,18)/t5-,7?/m1/s1
InChIKeyPVVJOSGUZQNOLP-FOUAAFFMSA-N
XLogP0.14
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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)-4-amino-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819387
(6R)-7-amino-4-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158809103
sodium;(3S,6R,10R)-4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173338932
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 43842181
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70530302
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
(6R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737879
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8633678

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nnc(SCC2=C(C(=O)O)N3C(=O)C[C@H]3SC2N)s1.
What is the InChIKey of (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?
The InChIKey is PVVJOSGUZQNOLP-FOUAAFFMSA-N. The full InChI is InChI=1S/C10H11N5O3S3/c11-7-3(2-19-10-14-13-9(12)21-10)6(8(17)18)15-4(16)1-5(15)20-7/h5,7H,1-2,11H2,(H2,12,13)(H,17,18)/t5-,7?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.43 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 151527774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).