(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C10H13N5O3S3 — CID 70433579

IUPAC(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C10H13N5O3S3/c11-4-5(16)15-1-10(7(17)18,2-19-6(4)15)3-20-9-14-13-8(12)21-9/h4,6H,1-3,11H2,(H2,12,13)(H,17,18)/t4?,6-,10?/m1/s1
InChIKeyNGKKFILUUQHTNW-DJQPPXJLSA-N
MW347.45 g/mol
LogP-0.47
Rot. Bonds4

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

(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70433579) has the molecular formula C10H13N5O3S3 and a molecular weight of 347.45 g/mol. Its IUPAC name is (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70433579
Molecular FormulaC10H13N5O3S3
Molecular Weight347.45 g/mol
Exact Mass347.02
IUPAC Name(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C10H13N5O3S3/c11-4-5(16)15-1-10(7(17)18,2-19-6(4)15)3-20-9-14-13-8(12)21-9/h4,6H,1-3,11H2,(H2,12,13)(H,17,18)/t4?,6-,10?/m1/s1
InChIKeyNGKKFILUUQHTNW-DJQPPXJLSA-N
XLogP-0.47
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70433579) is (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1.
What is the InChIKey of (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is NGKKFILUUQHTNW-DJQPPXJLSA-N. The full InChI is InChI=1S/C10H13N5O3S3/c11-4-5(16)15-1-10(7(17)18,2-19-6(4)15)3-20-9-14-13-8(12)21-9/h4,6H,1-3,11H2,(H2,12,13)(H,17,18)/t4?,6-,10?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 347.45 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).