benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C64H51F2IN5O5PS2 — CID 139756995

About benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139756995) has the molecular formula C64H51F2IN5O5PS2 and a molecular weight of 1230.15 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139756995
• Molecular Formula: C64H51F2IN5O5PS2
• Molecular Weight: 1230.15 g/mol
• Exact Mass: 1229.21
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1=C(CP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(F)F)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C64H51F2IN5O5PS2/c65-62(66)77-71-54(53-43-80-63(68-53)70-64(47-29-13-3-14-30-47,48-31-15-4-16-32-48)49-33-17-5-18-34-49)58(73)69-55-59(74)72-56(61(75)76-57(44-25-9-1-10-26-44)45-27-11-2-12-28-45)46(42-79-60(55)72)41-78(67,50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52/h1-40,43,55,57,60,62H,41-42H2,(H,68,70)(H,69,73)/b71-54-/t55-,60-/m1/s1
• InChIKey: NGQMAWCFWFJQPQ-WNPICUMBSA-N
• XLogP: 12.36
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.15
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139756995) is benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(F)F)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NGQMAWCFWFJQPQ-WNPICUMBSA-N. The full InChI is InChI=1S/C64H51F2IN5O5PS2/c65-62(66)77-71-54(53-43-80-63(68-53)70-64(47-29-13-3-14-30-47,48-31-15-4-16-32-48)49-33-17-5-18-34-49)58(73)69-55-59(74)72-56(61(75)76-57(44-25-9-1-10-26-44)45-27-11-2-12-28-45)46(42-79-60(55)72)41-78(67,50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52/h1-40,43,55,57,60,62H,41-42H2,(H,68,70)(H,69,73)/b71-54-/t55-,60-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1230.15 g/mol, XLogP of 12.36, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2Z)-2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[iodo(triphenyl)-λ5-phosphanyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139756995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).