(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C74H86N2O2S14 — CID 152886743

IUPAC(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(/C=C5/SC(=S)N(CC)C5=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(CC3SC(=S)N(CC)C3=O)sc2-4)s1
InChIInChI=1S/C74H86N2O2S14/c1-7-13-17-21-25-47-29-33-51(85-47)43-81-71(82-44-52-34-30-48(86-52)26-22-18-14-8-2)65-57-41-60-58(42-59(57)67-61(65)37-55(89-67)39-63-69(77)75(11-5)73(79)91-63)66(62-38-56(90-68(60)62)40-64-70(78)76(12-6)74(80)92-64)72(83-45-53-35-31-49(87-53)27-23-19-15-9-3)84-46-54-36-32-50(88-54)28-24-20-16-10-4/h29-39,41-42,64H,7-28,40,43-46H2,1-6H3/b63-39+
InChIKeyUCQMPULJJOAMQM-UMOLYRQISA-N
MW1484.45 g/mol
LogP25.69
Rot. Bonds37

About (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 152886743) has the molecular formula C74H86N2O2S14 and a molecular weight of 1484.45 g/mol. Its IUPAC name is (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID152886743
Molecular FormulaC74H86N2O2S14
Molecular Weight1484.45 g/mol
Exact Mass1482.28
IUPAC Name(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(/C=C5/SC(=S)N(CC)C5=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(CC3SC(=S)N(CC)C3=O)sc2-4)s1
InChIInChI=1S/C74H86N2O2S14/c1-7-13-17-21-25-47-29-33-51(85-47)43-81-71(82-44-52-34-30-48(86-52)26-22-18-14-8-2)65-57-41-60-58(42-59(57)67-61(65)37-55(89-67)39-63-69(77)75(11-5)73(79)91-63)66(62-38-56(90-68(60)62)40-64-70(78)76(12-6)74(80)92-64)72(83-45-53-35-31-49(87-53)27-23-19-15-9-3)84-46-54-36-32-50(88-54)28-24-20-16-10-4/h29-39,41-42,64H,7-28,40,43-46H2,1-6H3/b63-39+
InChIKeyUCQMPULJJOAMQM-UMOLYRQISA-N
XLogP25.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.45
LogP ≤ 525.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154936432
2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166804694
(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90162980
(5Z)-3-ethyl-5-[[5-[5-[5-[10-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132509166
(5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177453759
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155891100
2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)sulfanylmethylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 167035393
2-[5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88946295
2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754286
(5E)-3-ethyl-5-[[4-[15-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155289980
(5Z)-3-ethyl-5-[[5-[5-[5-[2-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4,8-bis[[5-(2-hexyldecyl)thieno[3,2-b]thiophen-2-yl]methyl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132515085

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 152886743) is (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(/C=C5/SC(=S)N(CC)C5=O)cc32)C(=C(SCc2ccc(CCCCCC)s2)SCc2ccc(CCCCCC)s2)c2cc(CC3SC(=S)N(CC)C3=O)sc2-4)s1.
What is the InChIKey of (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UCQMPULJJOAMQM-UMOLYRQISA-N. The full InChI is InChI=1S/C74H86N2O2S14/c1-7-13-17-21-25-47-29-33-51(85-47)43-81-71(82-44-52-34-30-48(86-52)26-22-18-14-8-2)65-57-41-60-58(42-59(57)67-61(65)37-55(89-67)39-63-69(77)75(11-5)73(79)91-63)66(62-38-56(90-68(60)62)40-64-70(78)76(12-6)74(80)92-64)72(83-45-53-35-31-49(87-53)27-23-19-15-9-3)84-46-54-36-32-50(88-54)28-24-20-16-10-4/h29-39,41-42,64H,7-28,40,43-46H2,1-6H3/b63-39+.
What are the key properties of (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1484.45 g/mol, XLogP of 25.69, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 152886743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).