2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C34H24N10O2S4 — CID 165002870

About 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 165002870) has the molecular formula C34H24N10O2S4 and a molecular weight of 732.90 g/mol. Its IUPAC name is 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 165002870
• Molecular Formula: C34H24N10O2S4
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.10
• IUPAC Name: 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2C4(C)C)SC1=C(C#N)C#N
• InChI: InChI=1S/C34H24N10O2S4/c1-7-43-27(45)25(49-29(43)15(11-35)12-36)41-31-39-23-21(47-31)17-9-20-18(10-19(17)33(23,3)4)22-24(34(20,5)6)40-32(48-22)42-26-28(46)44(8-2)30(50-26)16(13-37)14-38/h9-10H,7-8H2,1-6H3
• InChIKey: LZWGQBQVHQBTHJ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 186.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.90
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 165002870) is 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2C4(C)C)SC1=C(C#N)C#N.

What is the InChIKey of 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is LZWGQBQVHQBTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N10O2S4/c1-7-43-27(45)25(49-29(43)15(11-35)12-36)41-31-39-23-21(47-31)17-9-20-18(10-19(17)33(23,3)4)22-24(34(20,5)6)40-32(48-22)42-26-28(46)44(8-2)30(50-26)16(13-37)14-38/h9-10H,7-8H2,1-6H3.

What are the key properties of 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 732.90 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-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-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 165002870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).