benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 101033814) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	101033814
Molecular Formula	C28H24N2O4S
Molecular Weight	484.58 g/mol
Exact Mass	484.15
IUPAC Name	benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	COCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2SC1
InChI	InChI=1S/C28H24N2O4S/c1-33-17-21-18-35-27-23(16-22-14-8-9-15-29-22)26(31)30(27)24(21)28(32)34-25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,25,27H,17-18H2,1H3/b23-16-/t27-/m1/s1
InChIKey	YBVZQLJODFSAKB-KROVIPFCSA-N
XLogP	4.61
TPSA	68.73 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 101033814) is benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YBVZQLJODFSAKB-KROVIPFCSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-33-17-21-18-35-27-23(16-22-14-8-9-15-29-22)26(31)30(27)24(21)28(32)34-25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,25,27H,17-18H2,1H3/b23-16-/t27-/m1/s1.

What are the key properties of benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 101033814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).