(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C54H66N6O2S10 — CID 177478537

IUPAC(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCSc1c(-c2cc(CCCCCC)c(/C=C3/SC(=S)N(CC)C3=O)s2)c2nsnc2c2c(SCCCCCC)c(-c3cc(CCCCCC)c(/C=C4\SC(=S)N(CC)C4=O)s3)c3nsnc3c12
InChIInChI=1S/C54H66N6O2S10/c1-7-13-17-21-25-33-29-37(67-35(33)31-39-51(61)59(11-5)53(63)69-39)41-45-47(57-71-55-45)44-43(49(41)65-27-23-19-15-9-3)48-46(56-72-58-48)42(50(44)66-28-24-20-16-10-4)38-30-34(26-22-18-14-8-2)36(68-38)32-40-52(62)60(12-6)54(64)70-40/h29-32H,7-28H2,1-6H3/b39-31-,40-32+
InChIKeyDOTDRRIRQTUYFI-PIXQJZRNSA-N
MW1151.83 g/mol
LogP18.34
Rot. Bonds28

About (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177478537) has the molecular formula C54H66N6O2S10 and a molecular weight of 1151.83 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID177478537
Molecular FormulaC54H66N6O2S10
Molecular Weight1151.83 g/mol
Exact Mass1150.25
IUPAC Name(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCSc1c(-c2cc(CCCCCC)c(/C=C3/SC(=S)N(CC)C3=O)s2)c2nsnc2c2c(SCCCCCC)c(-c3cc(CCCCCC)c(/C=C4\SC(=S)N(CC)C4=O)s3)c3nsnc3c12
InChIInChI=1S/C54H66N6O2S10/c1-7-13-17-21-25-33-29-37(67-35(33)31-39-51(61)59(11-5)53(63)69-39)41-45-47(57-71-55-45)44-43(49(41)65-27-23-19-15-9-3)48-46(56-72-58-48)42(50(44)66-28-24-20-16-10-4)38-30-34(26-22-18-14-8-2)36(68-38)32-40-52(62)60(12-6)54(64)70-40/h29-32H,7-28H2,1-6H3/b39-31-,40-32+
InChIKeyDOTDRRIRQTUYFI-PIXQJZRNSA-N
XLogP18.34
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.83
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(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-[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
(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-[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-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171400328
(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
(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 59150822
(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
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57294366

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177478537) is (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCSc1c(-c2cc(CCCCCC)c(/C=C3/SC(=S)N(CC)C3=O)s2)c2nsnc2c2c(SCCCCCC)c(-c3cc(CCCCCC)c(/C=C4\SC(=S)N(CC)C4=O)s3)c3nsnc3c12.
What is the InChIKey of (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DOTDRRIRQTUYFI-PIXQJZRNSA-N. The full InChI is InChI=1S/C54H66N6O2S10/c1-7-13-17-21-25-33-29-37(67-35(33)31-39-51(61)59(11-5)53(63)69-39)41-45-47(57-71-55-45)44-43(49(41)65-27-23-19-15-9-3)48-46(56-72-58-48)42(50(44)66-28-24-20-16-10-4)38-30-34(26-22-18-14-8-2)36(68-38)32-40-52(62)60(12-6)54(64)70-40/h29-32H,7-28H2,1-6H3/b39-31-,40-32+.
What are the key properties of (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1151.83 g/mol, XLogP of 18.34, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[5-[10-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-hexylthiophen-2-yl]-4,9-bis(hexylsulfanyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177478537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).