benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H29N5O5S2 — CID 101033642

About benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 101033642) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 101033642
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C29H29N5O5S2/c1-29(2,3)39-22(35)15-21-25(36)34-23(20(16-40-26(21)34)17-41-28-30-31-32-33(28)4)27(37)38-24(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,24,26H,16-17H2,1-4H3/b21-15-/t26-/m1/s1
• InChIKey: RWKUNYIJUPTSCO-KMDCTSKHSA-N
• XLogP: 4.07
• TPSA: 116.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 101033642) is benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RWKUNYIJUPTSCO-KMDCTSKHSA-N. The full InChI is InChI=1S/C29H29N5O5S2/c1-29(2,3)39-22(35)15-21-25(36)34-23(20(16-40-26(21)34)17-41-28-30-31-32-33(28)4)27(37)38-24(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,24,26H,16-17H2,1-4H3/b21-15-/t26-/m1/s1.

What are the key properties of benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 101033642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).