benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H19N3O4S3 — CID 70463579

IUPACbenzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESO=C1C(=O)N2CC(CSc3nncs3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C23H19N3O4S3/c27-17-19(28)26-11-23(12-31-20(17)26,13-32-22-25-24-14-33-22)21(29)30-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,18,20H,11-13H2/t20-,23?/m1/s1
InChIKeyBDPGKOZMMQWPIU-PPUHSXQSSA-N
MW497.62 g/mol
LogP3.43
Rot. Bonds7

About benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70463579) has the molecular formula C23H19N3O4S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70463579
Molecular FormulaC23H19N3O4S3
Molecular Weight497.62 g/mol
Exact Mass497.05
IUPAC Namebenzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESO=C1C(=O)N2CC(CSc3nncs3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C23H19N3O4S3/c27-17-19(28)26-11-23(12-31-20(17)26,13-32-22-25-24-14-33-22)21(29)30-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,18,20H,11-13H2/t20-,23?/m1/s1
InChIKeyBDPGKOZMMQWPIU-PPUHSXQSSA-N
XLogP3.43
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67712928
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632485
benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173366592
(6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70602978
N-benzhydryl-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 41487995
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420543
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412105
(6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173392136
benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57263689
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-chlorophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412067
1-(2-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413965
1-(3-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43226523

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70463579) is benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C1C(=O)N2CC(CSc3nncs3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is BDPGKOZMMQWPIU-PPUHSXQSSA-N. The full InChI is InChI=1S/C23H19N3O4S3/c27-17-19(28)26-11-23(12-31-20(17)26,13-32-22-25-24-14-33-22)21(29)30-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,18,20H,11-13H2/t20-,23?/m1/s1.
What are the key properties of benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7,8-dioxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70463579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).