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

C11H14N4O3S4 — CID 70555755

IUPAC(6R)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCSc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C11H14N4O3S4/c1-19-9-13-14-10(22-9)21-4-11(8(17)18)2-15-6(16)5(12)7(15)20-3-11/h5,7H,2-4,12H2,1H3,(H,17,18)/t5?,7-,11?/m1/s1
InChIKeyCQMLEHBQBAJONU-XNSSCRSRSA-N
MW378.53 g/mol
LogP0.67
Rot. Bonds5

About (6R)-7-amino-3-[(5-methylsulfanyl-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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70555755) has the molecular formula C11H14N4O3S4 and a molecular weight of 378.53 g/mol. Its IUPAC name is (6R)-7-amino-3-[(5-methylsulfanyl-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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70555755
Molecular FormulaC11H14N4O3S4
Molecular Weight378.53 g/mol
Exact Mass377.99
IUPAC Name(6R)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCSc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1
InChIInChI=1S/C11H14N4O3S4/c1-19-9-13-14-10(22-9)21-4-11(8(17)18)2-15-6(16)5(12)7(15)20-3-11/h5,7H,2-4,12H2,1H3,(H,17,18)/t5?,7-,11?/m1/s1
InChIKeyCQMLEHBQBAJONU-XNSSCRSRSA-N
XLogP0.67
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-7-amino-3-[(5-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70555755) is (6R)-7-amino-3-[(5-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSc1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)s1.
What is the InChIKey of (6R)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is CQMLEHBQBAJONU-XNSSCRSRSA-N. The full InChI is InChI=1S/C11H14N4O3S4/c1-19-9-13-14-10(22-9)21-4-11(8(17)18)2-15-6(16)5(12)7(15)20-3-11/h5,7H,2-4,12H2,1H3,(H,17,18)/t5?,7-,11?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(5-methylsulfanyl-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-methylsulfanyl-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 378.53 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(5-methylsulfanyl-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 70555755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).