tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

C66H44N10O12S4 — CID 174005286

IUPACtetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
SMILESCCN1C(=O)C(=Nc2nc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)c6nc(N=C7SC(=C(C#N)C#N)N(CC)C7=O)sc6C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=C(C#N)C#N
InChIInChI=1S/C66H44N10O12S4/c1-3-75-55(77)53(91-57(75)43(29-67)30-68)73-63-71-51-49(89-63)45-25-41-28-48-46(26-42(41)27-47(45)87-65(51,59(79)83-33-37-17-9-5-10-18-37)60(80)84-34-38-19-11-6-12-20-38)50-52(72-64(90-50)74-54-56(78)76(4-2)58(92-54)44(31-69)32-70)66(88-48,61(81)85-35-39-21-13-7-14-22-39)62(82)86-36-40-23-15-8-16-24-40/h5-28,41-42H,3-4,33-36H2,1-2H3
InChIKeyNMBOIPGUWWYLET-UHFFFAOYSA-N
MW1297.40 g/mol
LogP10.29
Rot. Bonds16

About tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (PubChem CID 174005286) has the molecular formula C66H44N10O12S4 and a molecular weight of 1297.40 g/mol. Its IUPAC name is tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
PubChem CID174005286
Molecular FormulaC66H44N10O12S4
Molecular Weight1297.40 g/mol
Exact Mass1296.20
IUPAC Nametetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
SMILESCCN1C(=O)C(=Nc2nc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)c6nc(N=C7SC(=C(C#N)C#N)N(CC)C7=O)sc6C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=C(C#N)C#N
InChIInChI=1S/C66H44N10O12S4/c1-3-75-55(77)53(91-57(75)43(29-67)30-68)73-63-71-51-49(89-63)45-25-41-28-48-46(26-42(41)27-47(45)87-65(51,59(79)83-33-37-17-9-5-10-18-37)60(80)84-34-38-19-11-6-12-20-38)50-52(72-64(90-50)74-54-56(78)76(4-2)58(92-54)44(31-69)32-70)66(88-48,61(81)85-35-39-21-13-7-14-22-39)62(82)86-36-40-23-15-8-16-24-40/h5-28,41-42H,3-4,33-36H2,1-2H3
InChIKeyNMBOIPGUWWYLET-UHFFFAOYSA-N
XLogP10.29
TPSA309.94 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.40
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

Analyze tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005439
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
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005106
dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005315
tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167051246
tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167050643
tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate
CID 174005148
dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate
CID 174005217
dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005371
2-[5-[[15-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 165052236
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005108

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?
The IUPAC name of tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (CID 174005286) is tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is CCN1C(=O)C(=Nc2nc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)c6nc(N=C7SC(=C(C#N)C#N)N(CC)C7=O)sc6C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=C(C#N)C#N.
What is the InChIKey of tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?
The InChIKey is NMBOIPGUWWYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N10O12S4/c1-3-75-55(77)53(91-57(75)43(29-67)30-68)73-63-71-51-49(89-63)45-25-41-28-48-46(26-42(41)27-47(45)87-65(51,59(79)83-33-37-17-9-5-10-18-37)60(80)84-34-38-19-11-6-12-20-38)50-52(72-64(90-50)74-54-56(78)76(4-2)58(92-54)44(31-69)32-70)66(88-48,61(81)85-35-39-21-13-7-14-22-39)62(82)86-36-40-23-15-8-16-24-40/h5-28,41-42H,3-4,33-36H2,1-2H3.
What are the key properties of tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?
tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate has a molecular weight of 1297.40 g/mol, XLogP of 10.29, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is sourced from PubChem (CID 174005286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).