tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate

C62H40N10O10S4 — CID 174005291

About tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate

tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate (PubChem CID 174005291) has the molecular formula C62H40N10O10S4 and a molecular weight of 1213.33 g/mol. Its IUPAC name is tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate
• PubChem CID: 174005291
• Molecular Formula: C62H40N10O10S4
• Molecular Weight: 1213.33 g/mol
• Exact Mass: 1212.18
• IUPAC Name: tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate
• SMILES: CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2C4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=C(C#N)C#N
• InChI: InChI=1S/C62H40N10O10S4/c1-3-71-51(73)49(85-53(71)39(27-63)28-64)69-59-67-47-45(83-59)41-25-44-42(26-43(41)61(47,55(75)79-31-35-17-9-5-10-18-35)56(76)80-32-36-19-11-6-12-20-36)46-48(68-60(84-46)70-50-52(74)72(4-2)54(86-50)40(29-65)30-66)62(44,57(77)81-33-37-21-13-7-14-22-37)58(78)82-34-38-23-15-8-16-24-38/h5-26H,3-4,31-34H2,1-2H3
• InChIKey: OHURCYVDHQYVJU-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 291.48 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.33
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate (CID 174005291) is tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate is CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2C4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=C(C#N)C#N.

What is the InChIKey of tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate?

The InChIKey is OHURCYVDHQYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N10O10S4/c1-3-71-51(73)49(85-53(71)39(27-63)28-64)69-59-67-47-45(83-59)41-25-44-42(26-43(41)61(47,55(75)79-31-35-17-9-5-10-18-35)56(76)80-32-36-19-11-6-12-20-36)46-48(68-60(84-46)70-50-52(74)72(4-2)54(86-50)40(29-65)30-66)62(44,57(77)81-33-37-21-13-7-14-22-37)58(78)82-34-38-23-15-8-16-24-38/h5-26H,3-4,31-34H2,1-2H3.

What are the key properties of tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate?

tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate has a molecular weight of 1213.33 g/mol, XLogP of 9.87, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate is sourced from PubChem (CID 174005291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).