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

C52H46N8O5S4 — CID 20558156

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

benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 20558156) has the molecular formula C52H46N8O5S4 and a molecular weight of 991.26 g/mol. Its IUPAC name is benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 20558156
• Molecular Formula: C52H46N8O5S4
• Molecular Weight: 991.26 g/mol
• Exact Mass: 990.25
• IUPAC Name: benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3nnc(CN(C)C)s3)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C52H46N8O5S4/c1-59(2)31-41-56-57-51(69-41)66-30-29-36-32-67-48-43(47(62)60(48)44(36)49(63)65-45(34-19-9-4-10-20-34)35-21-11-5-12-22-35)54-46(61)42(58-64-3)40-33-68-50(53-40)55-52(37-23-13-6-14-24-37,38-25-15-7-16-26-38)39-27-17-8-18-28-39/h4-30,33,43,45,48H,31-32H2,1-3H3,(H,53,55)(H,54,61)/b30-29+,58-42+
• InChIKey: CLJYEKLEZVOXLB-BMNMMLQZSA-N
• XLogP: 9.10
• TPSA: 151.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.26
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 20558156) is benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3nnc(CN(C)C)s3)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is CLJYEKLEZVOXLB-BMNMMLQZSA-N. The full InChI is InChI=1S/C52H46N8O5S4/c1-59(2)31-41-56-57-51(69-41)66-30-29-36-32-67-48-43(47(62)60(48)44(36)49(63)65-45(34-19-9-4-10-20-34)35-21-11-5-12-22-35)54-46(61)42(58-64-3)40-33-68-50(53-40)55-52(37-23-13-6-14-24-37,38-25-15-7-16-26-38)39-27-17-8-18-28-39/h4-30,33,43,45,48H,31-32H2,1-3H3,(H,53,55)(H,54,61)/b30-29+,58-42+.

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

benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 991.26 g/mol, XLogP of 9.10, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[(E)-2-[[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 20558156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).