tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate

C60H44N4O10S5 — CID 167051549

About tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate

tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate (PubChem CID 167051549) has the molecular formula C60H44N4O10S5 and a molecular weight of 1141.36 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate
• PubChem CID: 167051549
• Molecular Formula: C60H44N4O10S5
• Molecular Weight: 1141.36 g/mol
• Exact Mass: 1140.17
• IUPAC Name: tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate
• SMILES: CCN1C(=O)/C(=N/C2=Cc3cc4sc5cc6c(cc5c4cc3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(/N=C2\SC(=S)N(CC)C2=O)=C6)SC1=S
• InChI: InChI=1S/C60H44N4O10S5/c1-3-63-51(65)49(78-57(63)75)61-47-27-39-25-45-41(29-43(39)59(47,53(67)71-31-35-17-9-5-10-18-35)54(68)72-32-36-19-11-6-12-20-36)42-30-44-40(26-46(42)77-45)28-48(62-50-52(66)64(4-2)58(76)79-50)60(44,55(69)73-33-37-21-13-7-14-22-37)56(70)74-34-38-23-15-8-16-24-38/h5-30H,3-4,31-34H2,1-2H3/b61-49-,62-50-
• InChIKey: VZOGREGIHINRFL-QIAXQHNFSA-N
• XLogP: 10.77
• TPSA: 170.54 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.36
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate (CID 167051549) is tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate is CCN1C(=O)/C(=N/C2=Cc3cc4sc5cc6c(cc5c4cc3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(/N=C2\SC(=S)N(CC)C2=O)=C6)SC1=S.

What is the InChIKey of tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate?

The InChIKey is VZOGREGIHINRFL-QIAXQHNFSA-N. The full InChI is InChI=1S/C60H44N4O10S5/c1-3-63-51(65)49(78-57(63)75)61-47-27-39-25-45-41(29-43(39)59(47,53(67)71-31-35-17-9-5-10-18-35)54(68)72-32-36-19-11-6-12-20-36)42-30-44-40(26-46(42)77-45)28-48(62-50-52(66)64(4-2)58(76)79-50)60(44,55(69)73-33-37-21-13-7-14-22-37)56(70)74-34-38-23-15-8-16-24-38/h5-30H,3-4,31-34H2,1-2H3/b61-49-,62-50-.

What are the key properties of tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate?

tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate has a molecular weight of 1141.36 g/mol, XLogP of 10.77, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,16-bis[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,17,17-tetracarboxylate is sourced from PubChem (CID 167051549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).