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

C16H16N6O5S3 — CID 70582107

IUPAC(6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)Nc1nnc(C2(C(=O)O)CS[C@@H]3C(N(C(C)=O)c4nccs4)C(=O)N3C2)s1
InChIInChI=1S/C16H16N6O5S3/c1-7(23)18-14-20-19-12(30-14)16(13(26)27)5-21-10(25)9(11(21)29-6-16)22(8(2)24)15-17-3-4-28-15/h3-4,9,11H,5-6H2,1-2H3,(H,26,27)(H,18,20,23)/t9?,11-,16?/m1/s1
InChIKeyXZHJIJWPQWSYBQ-JRKQCGKRSA-N
MW468.54 g/mol
LogP0.61
Rot. Bonds5

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

(6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70582107) has the molecular formula C16H16N6O5S3 and a molecular weight of 468.54 g/mol. Its IUPAC name is (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70582107
Molecular FormulaC16H16N6O5S3
Molecular Weight468.54 g/mol
Exact Mass468.03
IUPAC Name(6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)Nc1nnc(C2(C(=O)O)CS[C@@H]3C(N(C(C)=O)c4nccs4)C(=O)N3C2)s1
InChIInChI=1S/C16H16N6O5S3/c1-7(23)18-14-20-19-12(30-14)16(13(26)27)5-21-10(25)9(11(21)29-6-16)22(8(2)24)15-17-3-4-28-15/h3-4,9,11H,5-6H2,1-2H3,(H,26,27)(H,18,20,23)/t9?,11-,16?/m1/s1
InChIKeyXZHJIJWPQWSYBQ-JRKQCGKRSA-N
XLogP0.61
TPSA145.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-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)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70582107) is (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)Nc1nnc(C2(C(=O)O)CS[C@@H]3C(N(C(C)=O)c4nccs4)C(=O)N3C2)s1.
What is the InChIKey of (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is XZHJIJWPQWSYBQ-JRKQCGKRSA-N. The full InChI is InChI=1S/C16H16N6O5S3/c1-7(23)18-14-20-19-12(30-14)16(13(26)27)5-21-10(25)9(11(21)29-6-16)22(8(2)24)15-17-3-4-28-15/h3-4,9,11H,5-6H2,1-2H3,(H,26,27)(H,18,20,23)/t9?,11-,16?/m1/s1.
What are the key properties of (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 468.54 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)-7-[acetyl(1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).