benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17NO4S — CID 14525270

IUPACbenzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2SC1
InChIInChI=1S/C21H17NO4S/c23-12-16-13-27-18-11-17(24)22(18)19(16)21(25)26-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18,20H,11,13H2
InChIKeyFUWQEBBYQHOKRU-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.08
Rot. Bonds5

About benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14525270) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14525270
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Namebenzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2SC1
InChIInChI=1S/C21H17NO4S/c23-12-16-13-27-18-11-17(24)22(18)19(16)21(25)26-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18,20H,11,13H2
InChIKeyFUWQEBBYQHOKRU-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414476
benzhydryl (6S,7R)-7-amino-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54478388
benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67865487
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174274284
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10896670
benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395
benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711010
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14525270) is benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2SC1.
What is the InChIKey of benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FUWQEBBYQHOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-12-16-13-27-18-11-17(24)22(18)19(16)21(25)26-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18,20H,11,13H2.
What are the key properties of benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14525270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).