benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N2O5S — CID 91569557

IUPACbenzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(COO)CS[C@H]2C(/N=C/c3ccccc3)C(=O)N12
InChIInChI=1S/C28H24N2O5S/c31-26-23(29-16-19-10-4-1-5-11-19)27-30(26)24(22(17-34-33)18-36-27)28(32)35-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,23,25,27,33H,17-18H2/b29-16+/t23?,27-/m0/s1
InChIKeyWVLWWWALXYDRPN-ZHSFNUDVSA-N
MW500.58 g/mol
LogP4.47
Rot. Bonds8

About benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91569557) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID91569557
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Namebenzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(COO)CS[C@H]2C(/N=C/c3ccccc3)C(=O)N12
InChIInChI=1S/C28H24N2O5S/c31-26-23(29-16-19-10-4-1-5-11-19)27-30(26)24(22(17-34-33)18-36-27)28(32)35-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,23,25,27,33H,17-18H2/b29-16+/t23?,27-/m0/s1
InChIKeyWVLWWWALXYDRPN-ZHSFNUDVSA-N
XLogP4.47
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
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 (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640
benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70591727
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6R,7R)-7-amino-3-(2-fluoroethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10051065
benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11040529
benzhydryl (6R)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11444012
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91569557) is benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(COO)CS[C@H]2C(/N=C/c3ccccc3)C(=O)N12.
What is the InChIKey of benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WVLWWWALXYDRPN-ZHSFNUDVSA-N. The full InChI is InChI=1S/C28H24N2O5S/c31-26-23(29-16-19-10-4-1-5-11-19)27-30(26)24(22(17-34-33)18-36-27)28(32)35-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-16,23,25,27,33H,17-18H2/b29-16+/t23?,27-/m0/s1.
What are the key properties of benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-7-(benzylideneamino)-3-(hydroperoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91569557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).