tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

C56H44N2O10S6 — CID 167064118

IUPACtetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
SMILESCCN1C(=O)/C(=C/C2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2\SC(S)N(CC)C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=S
InChIInChI=1S/C56H44N2O10S6/c1-3-57-47(59)41(73-53(57)69)27-37-25-39-43(55(37,49(61)65-29-33-17-9-5-10-18-33)50(62)66-30-34-19-11-6-12-20-34)45-46(71-39)44-40(72-45)26-38(28-42-48(60)58(4-2)54(70)74-42)56(44,51(63)67-31-35-21-13-7-14-22-35)52(64)68-32-36-23-15-8-16-24-36/h5-28,53,69H,3-4,29-32H2,1-2H3/b41-27-,42-28-
InChIKeyCRMCIIUCFUMQMO-HEPSPIFKSA-N
MW1097.37 g/mol
LogP10.66
Rot. Bonds16

About tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (PubChem CID 167064118) has the molecular formula C56H44N2O10S6 and a molecular weight of 1097.37 g/mol. Its IUPAC name is tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
PubChem CID167064118
Molecular FormulaC56H44N2O10S6
Molecular Weight1097.37 g/mol
Exact Mass1096.13
IUPAC Nametetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
SMILESCCN1C(=O)/C(=C/C2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2\SC(S)N(CC)C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=S
InChIInChI=1S/C56H44N2O10S6/c1-3-57-47(59)41(73-53(57)69)27-37-25-39-43(55(37,49(61)65-29-33-17-9-5-10-18-33)50(62)66-30-34-19-11-6-12-20-34)45-46(71-39)44-40(72-45)26-38(28-42-48(60)58(4-2)54(70)74-42)56(44,51(63)67-31-35-21-13-7-14-22-35)52(64)68-32-36-23-15-8-16-24-36/h5-28,53,69H,3-4,29-32H2,1-2H3/b41-27-,42-28-
InChIKeyCRMCIIUCFUMQMO-HEPSPIFKSA-N
XLogP10.66
TPSA145.82 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.37
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate with MolForge

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Related Compounds

tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167051034
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
tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167064119
tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051631
tetrabenzyl 6,14-bis[(1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051625
dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167059776
tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167060014
dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167051483
tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051652
N-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2190244
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503265

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?
The IUPAC name of tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (CID 167064118) is tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?
The canonical SMILES for tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is CCN1C(=O)/C(=C/C2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2\SC(S)N(CC)C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)SC1=S.
What is the InChIKey of tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?
The InChIKey is CRMCIIUCFUMQMO-HEPSPIFKSA-N. The full InChI is InChI=1S/C56H44N2O10S6/c1-3-57-47(59)41(73-53(57)69)27-37-25-39-43(55(37,49(61)65-29-33-17-9-5-10-18-33)50(62)66-30-34-19-11-6-12-20-34)45-46(71-39)44-40(72-45)26-38(28-42-48(60)58(4-2)54(70)74-42)56(44,51(63)67-31-35-21-13-7-14-22-35)52(64)68-32-36-23-15-8-16-24-36/h5-28,53,69H,3-4,29-32H2,1-2H3/b41-27-,42-28-.
What are the key properties of tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?
tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate has a molecular weight of 1097.37 g/mol, XLogP of 10.66, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-11-[(Z)-(3-ethyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is sourced from PubChem (CID 167064118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).