benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19N5O3S3 — CID 54317128

About benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54317128) has the molecular formula C22H19N5O3S3 and a molecular weight of 497.63 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54317128
• Molecular Formula: C22H19N5O3S3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.07
• IUPAC Name: benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nnc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@@H]3SC2)s1
• InChI: InChI=1S/C22H19N5O3S3/c23-15-18(28)27-16(14(11-31-19(15)27)32-22-26-25-21(24)33-22)20(29)30-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,17,19H,11,23H2,(H2,24,25)/t15-,19+/m1/s1
• InChIKey: SPABVYHGBMHJCN-BEFAXECRSA-N
• XLogP: 3.00
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54317128) is benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nnc(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@@H]3SC2)s1.

What is the InChIKey of benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SPABVYHGBMHJCN-BEFAXECRSA-N. The full InChI is InChI=1S/C22H19N5O3S3/c23-15-18(28)27-16(14(11-31-19(15)27)32-22-26-25-21(24)33-22)20(29)30-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,17,19H,11,23H2,(H2,24,25)/t15-,19+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54317128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).