[(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate

C59H62Ge2N6O2S8 — CID 145396247

About [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate

[(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate (PubChem CID 145396247) has the molecular formula C59H62Ge2N6O2S8 and a molecular weight of 1288.94 g/mol. Its IUPAC name is [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate.

Molecular Properties

• Compound Name: [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate
• PubChem CID: 145396247
• Molecular Formula: C59H62Ge2N6O2S8
• Molecular Weight: 1288.94 g/mol
• Exact Mass: 1290.11
• IUPAC Name: [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate
• SMILES: CCN(C)C(=O)/C(=C/c1ccc(-c2cc3c(s2)-c2cc4cc5c(cc4cc2[Ge]3(CC(C)C)CC(C)C)-c2sc(-c3ccc(/C=C4\SC(=S)N(CC)C4=O)c4nsnc34)cc2[Ge]5(CC(C)C)CC(C)C)c2nsnc12)SC=S
• InChI: InChI=1S/C59H62Ge2N6O2S8/c1-12-66(11)57(68)49(72-30-70)22-35-14-16-39(53-51(35)62-76-64-53)47-24-45-55(73-47)41-18-37-21-44-42(19-38(37)20-43(41)60(45,26-31(3)4)27-32(5)6)56-46(61(44,28-33(7)8)29-34(9)10)25-48(74-56)40-17-15-36(52-54(40)65-77-63-52)23-50-58(69)67(13-2)59(71)75-50/h14-25,30-34H,12-13,26-29H2,1-11H3/b49-22-,50-23-
• InChIKey: AUPOKGOWMPLAEX-PREAHEIKSA-N
• XLogP: 14.75
• TPSA: 92.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.94
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate?

The IUPAC name of [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate (CID 145396247) is [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate.

What is the SMILES notation for [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate?

The canonical SMILES for [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate is CCN(C)C(=O)/C(=C/c1ccc(-c2cc3c(s2)-c2cc4cc5c(cc4cc2[Ge]3(CC(C)C)CC(C)C)-c2sc(-c3ccc(/C=C4\SC(=S)N(CC)C4=O)c4nsnc34)cc2[Ge]5(CC(C)C)CC(C)C)c2nsnc12)SC=S.

What is the InChIKey of [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate?

The InChIKey is AUPOKGOWMPLAEX-PREAHEIKSA-N. The full InChI is InChI=1S/C59H62Ge2N6O2S8/c1-12-66(11)57(68)49(72-30-70)22-35-14-16-39(53-51(35)62-76-64-53)47-24-45-55(73-47)41-18-37-21-44-42(19-38(37)20-43(41)60(45,26-31(3)4)27-32(5)6)56-46(61(44,28-33(7)8)29-34(9)10)25-48(74-56)40-17-15-36(52-54(40)65-77-63-52)23-50-58(69)67(13-2)59(71)75-50/h14-25,30-34H,12-13,26-29H2,1-11H3/b49-22-,50-23-.

What are the key properties of [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate?

[(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate has a molecular weight of 1288.94 g/mol, XLogP of 14.75, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[ethyl(methyl)amino]-1-[4-[17-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,20,20-tetrakis(2-methylpropyl)-5,16-dithia-9,20-digermahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1(22),2,4(8),6,10,12,14(21),15(19),17-nonaen-6-yl]-2,1,3-benzothiadiazol-7-yl]-3-oxoprop-1-en-2-yl] methanedithioate is sourced from PubChem (CID 145396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).