benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H42N8O7S3 — CID 173434719

About benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173434719) has the molecular formula C51H42N8O7S3 and a molecular weight of 975.15 g/mol. Its IUPAC name is benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173434719
• Molecular Formula: C51H42N8O7S3
• Molecular Weight: 975.15 g/mol
• Exact Mass: 974.23
• IUPAC Name: benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3n[nH]c(=O)c(=O)n3C)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C51H42N8O7S3/c1-58-46(63)44(61)55-56-50(58)67-29-28-34-30-68-47-40(45(62)59(47)41(34)48(64)66-42(32-18-8-3-9-19-32)33-20-10-4-11-21-33)53-43(60)39(57-65-2)38-31-69-49(52-38)54-51(35-22-12-5-13-23-35,36-24-14-6-15-25-36)37-26-16-7-17-27-37/h3-29,31,40,42,47H,30H2,1-2H3,(H,52,54)(H,53,60)(H,55,61)
• InChIKey: MZYNROGRCTVLNX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 189.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.15
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173434719) is benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3n[nH]c(=O)c(=O)n3C)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MZYNROGRCTVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N8O7S3/c1-58-46(63)44(61)55-56-50(58)67-29-28-34-30-68-47-40(45(62)59(47)41(34)48(64)66-42(32-18-8-3-9-19-32)33-20-10-4-11-21-33)53-43(60)39(57-65-2)38-31-69-49(52-38)54-51(35-22-12-5-13-23-35,36-24-14-6-15-25-36)37-26-16-7-17-27-37/h3-29,31,40,42,47H,30H2,1-2H3,(H,52,54)(H,53,60)(H,55,61).

What are the key properties of benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 975.15 g/mol, XLogP of 6.97, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173434719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).