(6R)-7-(1,3-dioxoisoindol-2-yl)-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

C19H14N4O5S3 — CID 70603319

About (6R)-7-(1,3-dioxoisoindol-2-yl)-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

(6R)-7-(1,3-dioxoisoindol-2-yl)-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 (PubChem CID 70603319) has the molecular formula C19H14N4O5S3 and a molecular weight of 474.55 g/mol. Its IUPAC name is (6R)-7-(1,3-dioxoisoindol-2-yl)-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.

Molecular Properties

• Compound Name: (6R)-7-(1,3-dioxoisoindol-2-yl)-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
• PubChem CID: 70603319
• Molecular Formula: C19H14N4O5S3
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.01
• IUPAC Name: (6R)-7-(1,3-dioxoisoindol-2-yl)-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
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N4C(=O)c5ccccc5C4=O)[C@H]3SC2)s1
• InChI: InChI=1S/C19H14N4O5S3/c1-8-20-21-19(31-8)30-7-9-6-29-17-13(16(26)23(17)12(9)18(27)28)22-14(24)10-4-2-3-5-11(10)15(22)25/h2-5,13,17H,6-7H2,1H3,(H,27,28)/t13?,17-/m1/s1
• InChIKey: KQJZLURCFPDHTD-LRHAYUFXSA-N
• XLogP: 1.86
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(1,3-dioxoisoindol-2-yl)-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?

The IUPAC name of (6R)-7-(1,3-dioxoisoindol-2-yl)-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 70603319) is (6R)-7-(1,3-dioxoisoindol-2-yl)-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.

What is the SMILES notation for (6R)-7-(1,3-dioxoisoindol-2-yl)-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?

The canonical SMILES for (6R)-7-(1,3-dioxoisoindol-2-yl)-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 is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N4C(=O)c5ccccc5C4=O)[C@H]3SC2)s1.

What is the InChIKey of (6R)-7-(1,3-dioxoisoindol-2-yl)-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?

The InChIKey is KQJZLURCFPDHTD-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H14N4O5S3/c1-8-20-21-19(31-8)30-7-9-6-29-17-13(16(26)23(17)12(9)18(27)28)22-14(24)10-4-2-3-5-11(10)15(22)25/h2-5,13,17H,6-7H2,1H3,(H,27,28)/t13?,17-/m1/s1.

What are the key properties of (6R)-7-(1,3-dioxoisoindol-2-yl)-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?

(6R)-7-(1,3-dioxoisoindol-2-yl)-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 has a molecular weight of 474.55 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-(1,3-dioxoisoindol-2-yl)-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 is sourced from PubChem (CID 70603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).