benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H22N4O4S2 — CID 10323478

IUPACbenzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3CO2)s1
InChIInChI=1S/C24H22N4O4S2/c1-14-26-27-24(34-14)33-13-18-20(28-17(12-31-18)19(25)22(28)29)23(30)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19,21H,12-13,25H2,1H3
InChIKeyHEACZSDRWOHLSX-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.05
Rot. Bonds7

About benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10323478) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10323478
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Namebenzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3CO2)s1
InChIInChI=1S/C24H22N4O4S2/c1-14-26-27-24(34-14)33-13-18-20(28-17(12-31-18)19(25)22(28)29)23(30)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19,21H,12-13,25H2,1H3
InChIKeyHEACZSDRWOHLSX-UHFFFAOYSA-N
XLogP3.05
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10096403
benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70530584
benzhydryl 7-amino-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12807641
benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18640704
benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10055407
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
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135056361

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10323478) is benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3CO2)s1.
What is the InChIKey of benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HEACZSDRWOHLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-14-26-27-24(34-14)33-13-18-20(28-17(12-31-18)19(25)22(28)29)23(30)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19,21H,12-13,25H2,1H3.
What are the key properties of benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10323478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).