benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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

C53H46N8O9S3 — CID 173439021

About benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 173439021) has the molecular formula C53H46N8O9S3 and a molecular weight of 1035.20 g/mol. Its IUPAC name is benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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: 173439021
• Molecular Formula: C53H46N8O9S3
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.25
• IUPAC Name: benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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: COCCn1c(SC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C3S(=O)C2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C53H46N8O9S3/c1-68-30-29-60-48(65)46(63)57-58-52(60)71-31-28-36-33-73(67)49-42(47(64)61(49)43(36)50(66)70-44(34-18-8-3-9-19-34)35-20-10-4-11-21-35)55-45(62)41(59-69-2)40-32-72-51(54-40)56-53(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-28,31-32,42,44,49H,29-30,33H2,1-2H3,(H,54,56)(H,55,62)(H,57,63)
• InChIKey: RJJAWVWPQGBCQO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 216.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.20
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 173439021) is benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 COCCn1c(SC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C3S(=O)C2)n[nH]c(=O)c1=O.

What is the InChIKey of benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 RJJAWVWPQGBCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N8O9S3/c1-68-30-29-60-48(65)46(63)57-58-52(60)71-31-28-36-33-73(67)49-42(47(64)61(49)43(36)50(66)70-44(34-18-8-3-9-19-34)35-20-10-4-11-21-35)55-45(62)41(59-69-2)40-32-72-51(54-40)56-53(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-28,31-32,42,44,49H,29-30,33H2,1-2H3,(H,54,56)(H,55,62)(H,57,63).

What are the key properties of benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 1035.20 g/mol, XLogP of 6.10, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[2-[[4-(2-methoxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-7-[[2-methoxyimino-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 173439021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).