benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C46H36ClF2N5O6S2 — CID 131715684

About benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131715684) has the molecular formula C46H36ClF2N5O6S2 and a molecular weight of 892.41 g/mol. Its IUPAC name is benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131715684
• Molecular Formula: C46H36ClF2N5O6S2
• Molecular Weight: 892.41 g/mol
• Exact Mass: 891.18
• IUPAC Name: benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS(=O)[C@H]12)C(=NOC(F)F)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C46H36ClF2N5O6S2/c47-26-31-28-62(58)42-37(41(56)54(42)38(31)43(57)59-39(29-16-6-1-7-17-29)30-18-8-2-9-19-30)51-40(55)36(53-60-44(48)49)35-27-61-45(50-35)52-46(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,27,37,39,42,44H,26,28H2,(H,50,52)(H,51,55)/t37?,42-,62?/m1/s1
• InChIKey: XAYZBNWNRXOZQP-DNCDSPPASA-N
• XLogP: 7.73
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.41
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131715684) is benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS(=O)[C@H]12)C(=NOC(F)F)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XAYZBNWNRXOZQP-DNCDSPPASA-N. The full InChI is InChI=1S/C46H36ClF2N5O6S2/c47-26-31-28-62(58)42-37(41(56)54(42)38(31)43(57)59-39(29-16-6-1-7-17-29)30-18-8-2-9-19-30)51-40(55)36(53-60-44(48)49)35-27-61-45(50-35)52-46(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,27,37,39,42,44H,26,28H2,(H,50,52)(H,51,55)/t37?,42-,62?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 892.41 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(chloromethyl)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131715684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).