(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C78H94N4O6S6 — CID 177431473

IUPAC(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)COc1c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc12
InChIInChI=1S/C78H94N4O6S6/c1-11-21-25-49(15-5)45-81-59-33-29-53(39-69-75(83)79(19-9)77(89)93-69)37-63(59)87-65-41-55(31-35-61(65)81)67-43-57-71(85-47-51(17-7)27-23-13-3)74-58(72(73(57)91-67)86-48-52(18-8)28-24-14-4)44-68(92-74)56-32-36-62-66(42-56)88-64-38-54(40-70-76(84)80(20-10)78(90)94-70)30-34-60(64)82(62)46-50(16-6)26-22-12-2/h29-44,49-52H,11-28,45-48H2,1-10H3/b69-39-,70-40-
InChIKeyOVPKQUGODFOIBO-MTZPXRKASA-N
MW1376.03 g/mol
LogP24.00
Rot. Bonds32

About (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177431473) has the molecular formula C78H94N4O6S6 and a molecular weight of 1376.03 g/mol. Its IUPAC name is (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID177431473
Molecular FormulaC78H94N4O6S6
Molecular Weight1376.03 g/mol
Exact Mass1374.55
IUPAC Name(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)COc1c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc12
InChIInChI=1S/C78H94N4O6S6/c1-11-21-25-49(15-5)45-81-59-33-29-53(39-69-75(83)79(19-9)77(89)93-69)37-63(59)87-65-41-55(31-35-61(65)81)67-43-57-71(85-47-51(17-7)27-23-13-3)74-58(72(73(57)91-67)86-48-52(18-8)28-24-14-4)44-68(92-74)56-32-36-62-66(42-56)88-64-38-54(40-70-76(84)80(20-10)78(90)94-70)30-34-60(64)82(62)46-50(16-6)26-22-12-2/h29-44,49-52H,11-28,45-48H2,1-10H3/b69-39-,70-40-
InChIKeyOVPKQUGODFOIBO-MTZPXRKASA-N
XLogP24.00
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.03
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-chlorophenyl)methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910118
(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6006001
(5Z)-3-[(2R)-2-ethylhexyl]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252985
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577
(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2132070
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)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
(5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6056709
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132126
(5Z)-3-[(2R)-2-ethylhexyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132118
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344505

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177431473) is (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)COc1c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc2c(OCC(CC)CCCC)c2cc(-c3ccc4c(c3)Oc3cc(/C=C5\SC(=S)N(CC)C5=O)ccc3N4CC(CC)CCCC)sc12.
What is the InChIKey of (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OVPKQUGODFOIBO-MTZPXRKASA-N. The full InChI is InChI=1S/C78H94N4O6S6/c1-11-21-25-49(15-5)45-81-59-33-29-53(39-69-75(83)79(19-9)77(89)93-69)37-63(59)87-65-41-55(31-35-61(65)81)67-43-57-71(85-47-51(17-7)27-23-13-3)74-58(72(73(57)91-67)86-48-52(18-8)28-24-14-4)44-68(92-74)56-32-36-62-66(42-56)88-64-38-54(40-70-76(84)80(20-10)78(90)94-70)30-34-60(64)82(62)46-50(16-6)26-22-12-2/h29-44,49-52H,11-28,45-48H2,1-10H3/b69-39-,70-40-.
What are the key properties of (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1376.03 g/mol, XLogP of 24.00, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177431473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).