(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C114H152N2O2S14 — CID 102593401

About (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 102593401) has the molecular formula C114H152N2O2S14 and a molecular weight of 2031.42 g/mol. Its IUPAC name is (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 102593401
• Molecular Formula: C114H152N2O2S14
• Molecular Weight: 2031.42 g/mol
• Exact Mass: 2028.79
• IUPAC Name: (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCc1cc(/C=C2\SC(=S)N(CCCCCCCC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(/C=C9\SC(=S)N(CCCCCCCC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
• InChI: InChI=1S/C114H152N2O2S14/c1-11-21-29-35-41-47-55-81-71-87(75-101-111(117)115(113(119)131-101)67-51-45-39-33-25-15-5)123-105(81)93-63-65-95(125-93)107-83(57-49-43-37-31-23-13-3)73-97(127-107)99-77-89-103(91-61-59-85(121-91)69-79(19-9)53-27-17-7)110-90(104(109(89)129-99)92-62-60-86(122-92)70-80(20-10)54-28-18-8)78-100(130-110)98-74-84(58-50-44-38-32-24-14-4)108(128-98)96-66-64-94(126-96)106-82(56-48-42-36-30-22-12-2)72-88(124-106)76-102-112(118)116(114(120)132-102)68-52-46-40-34-26-16-6/h59-66,71-80H,11-58,67-70H2,1-10H3/b101-75-,102-76-
• InChIKey: CGNSAIPJIDABLA-FVXZOAIDSA-N
• XLogP: 42.20
• TPSA: 40.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 64
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.42
LogP ≤ 5	42.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 102593401) is (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCc1cc(/C=C2\SC(=S)N(CCCCCCCC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(/C=C9\SC(=S)N(CCCCCCCC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1.

What is the InChIKey of (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CGNSAIPJIDABLA-FVXZOAIDSA-N. The full InChI is InChI=1S/C114H152N2O2S14/c1-11-21-29-35-41-47-55-81-71-87(75-101-111(117)115(113(119)131-101)67-51-45-39-33-25-15-5)123-105(81)93-63-65-95(125-93)107-83(57-49-43-37-31-23-13-3)73-97(127-107)99-77-89-103(91-61-59-85(121-91)69-79(19-9)53-27-17-7)110-90(104(109(89)129-99)92-62-60-86(122-92)70-80(20-10)54-28-18-8)78-100(130-110)98-74-84(58-50-44-38-32-24-14-4)108(128-98)96-66-64-94(126-96)106-82(56-48-42-36-30-22-12-2)72-88(124-106)76-102-112(118)116(114(120)132-102)68-52-46-40-34-26-16-6/h59-66,71-80H,11-58,67-70H2,1-10H3/b101-75-,102-76-.

What are the key properties of (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 2031.42 g/mol, XLogP of 42.20, 64 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 102593401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).