(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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

C142H168F2N4O2S19 — CID 134195419

IUPAC(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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
SMILESCCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9cc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(/C=C%13\SC(=S)N(CC)C%13=O)cc%12CCCCCCCC)s%11)s%10)sc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C142H168F2N4O2S19/c1-15-29-37-41-45-49-57-91-77-99(81-119-139(149)147(27-13)141(151)167-119)157-131(91)109-69-71-111(159-109)133-93(59-51-47-43-39-31-17-3)79-113(161-133)115-83-101-121(105-65-61-95(153-105)73-87(23-9)53-33-19-5)102-85-117(166-138(102)126(137(101)164-115)108-68-64-98(156-108)76-90(26-12)56-36-22-8)124-127(143)128(144)125(130-129(124)145-169-146-130)118-86-104-123(107-67-63-97(155-107)75-89(25-11)55-35-21-7)135-103(122(136(104)165-118)106-66-62-96(154-106)74-88(24-10)54-34-20-6)84-116(163-135)114-80-94(60-52-48-44-40-32-18-4)134(162-114)112-72-70-110(160-112)132-92(58-50-46-42-38-30-16-2)78-100(158-132)82-120-140(150)148(28-14)142(152)168-120/h61-72,77-90H,15-60,73-76H2,1-14H3/b119-81-,120-82-
InChIKeyHJLYXXDVDIMRDO-WLKCHORJSA-N
MW2610.20 g/mol
LogP52.54
Rot. Bonds68

About (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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

(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 (PubChem CID 134195419) has the molecular formula C142H168F2N4O2S19 and a molecular weight of 2610.20 g/mol. Its IUPAC name is (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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.

Molecular Properties

Compound Name(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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
PubChem CID134195419
Molecular FormulaC142H168F2N4O2S19
Molecular Weight2610.20 g/mol
Exact Mass2606.78
IUPAC Name(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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
SMILESCCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9cc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(/C=C%13\SC(=S)N(CC)C%13=O)cc%12CCCCCCCC)s%11)s%10)sc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C142H168F2N4O2S19/c1-15-29-37-41-45-49-57-91-77-99(81-119-139(149)147(27-13)141(151)167-119)157-131(91)109-69-71-111(159-109)133-93(59-51-47-43-39-31-17-3)79-113(161-133)115-83-101-121(105-65-61-95(153-105)73-87(23-9)53-33-19-5)102-85-117(166-138(102)126(137(101)164-115)108-68-64-98(156-108)76-90(26-12)56-36-22-8)124-127(143)128(144)125(130-129(124)145-169-146-130)118-86-104-123(107-67-63-97(155-107)75-89(25-11)55-35-21-7)135-103(122(136(104)165-118)106-66-62-96(154-106)74-88(24-10)54-34-20-6)84-116(163-135)114-80-94(60-52-48-44-40-32-18-4)134(162-114)112-72-70-110(160-112)132-92(58-50-46-42-38-30-16-2)78-100(158-132)82-120-140(150)148(28-14)142(152)168-120/h61-72,77-90H,15-60,73-76H2,1-14H3/b119-81-,120-82-
InChIKeyHJLYXXDVDIMRDO-WLKCHORJSA-N
XLogP52.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds68
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002610.20
LogP ≤ 552.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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?
The IUPAC name of (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 134195419) is (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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.
What is the SMILES notation for (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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?
The canonical SMILES for (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 is CCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9cc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(/C=C%13\SC(=S)N(CC)C%13=O)cc%12CCCCCCCC)s%11)s%10)sc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1.
What is the InChIKey of (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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?
The InChIKey is HJLYXXDVDIMRDO-WLKCHORJSA-N. The full InChI is InChI=1S/C142H168F2N4O2S19/c1-15-29-37-41-45-49-57-91-77-99(81-119-139(149)147(27-13)141(151)167-119)157-131(91)109-69-71-111(159-109)133-93(59-51-47-43-39-31-17-3)79-113(161-133)115-83-101-121(105-65-61-95(153-105)73-87(23-9)53-33-19-5)102-85-117(166-138(102)126(137(101)164-115)108-68-64-98(156-108)76-90(26-12)56-36-22-8)124-127(143)128(144)125(130-129(124)145-169-146-130)118-86-104-123(107-67-63-97(155-107)75-89(25-11)55-35-21-7)135-103(122(136(104)165-118)106-66-62-96(154-106)74-88(24-10)54-34-20-6)84-116(163-135)114-80-94(60-52-48-44-40-32-18-4)134(162-114)112-72-70-110(160-112)132-92(58-50-46-42-38-30-16-2)78-100(158-132)82-120-140(150)148(28-14)142(152)168-120/h61-72,77-90H,15-60,73-76H2,1-14H3/b119-81-,120-82-.
What are the key properties of (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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?
(5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 has a molecular weight of 2610.20 g/mol, XLogP of 52.54, 68 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[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]thieno[3,2-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-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 is sourced from PubChem (CID 134195419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).