benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C53H48N8O7S4 — CID 174272973

About benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 174272973) has the molecular formula C53H48N8O7S4 and a molecular weight of 1037.28 g/mol. Its IUPAC name is benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 174272973
• Molecular Formula: C53H48N8O7S4
• Molecular Weight: 1037.28 g/mol
• Exact Mass: 1036.25
• IUPAC Name: benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1cnc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)CC3SC2NC(=O)/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C53H48N8O7S4/c1-52(2,3)67-51(65)57-50-55-39(31-69-50)42(59-68-53(36-24-14-7-15-25-36,37-26-16-8-17-27-37)38-28-18-9-19-29-38)46(63)56-47-45(70-33-71-49-54-32-60(4)58-49)43(61-40(62)30-41(61)72-47)48(64)66-44(34-20-10-5-11-21-34)35-22-12-6-13-23-35/h5-29,31-32,41,44,47H,30,33H2,1-4H3,(H,56,63)(H,55,57,65)/b59-42-
• InChIKey: YIUUMFBNSNHKNN-MJQWAFLJSA-N
• XLogP: 10.11
• TPSA: 179.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.28
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 174272973) is benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1cnc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)CC3SC2NC(=O)/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)n1.

What is the InChIKey of benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YIUUMFBNSNHKNN-MJQWAFLJSA-N. The full InChI is InChI=1S/C53H48N8O7S4/c1-52(2,3)67-51(65)57-50-55-39(31-69-50)42(59-68-53(36-24-14-7-15-25-36,37-26-16-8-17-27-37)38-28-18-9-19-29-38)46(63)56-47-45(70-33-71-49-54-32-60(4)58-49)43(61-40(62)30-41(61)72-47)48(64)66-44(34-20-10-5-11-21-34)35-22-12-6-13-23-35/h5-29,31-32,41,44,47H,30,33H2,1-4H3,(H,56,63)(H,55,57,65)/b59-42-.

What are the key properties of benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1037.28 g/mol, XLogP of 10.11, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 4-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 174272973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).