(5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C76H86N4O2S12Si2 — CID 140874370

About (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 140874370) has the molecular formula C76H86N4O2S12Si2 and a molecular weight of 1528.53 g/mol. Its IUPAC name is (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 140874370
• Molecular Formula: C76H86N4O2S12Si2
• Molecular Weight: 1528.53 g/mol
• Exact Mass: 1526.29
• IUPAC Name: (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C/c2cnc(-c3ccc(-c4ccc(-c5cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7sc(-c8ccc(-c9ccc(-c%10ncc(/C=C%11\SC(=S)N(CCCCCCC)C%11=O)s%10)s9)s8)cc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6s5)s4)s3)s2)SC1=S
• InChI: InChI=1S/C76H86N4O2S12Si2/c1-15-17-19-21-23-35-79-73(81)67(93-75(79)83)39-51-43-77-71(85-51)63-31-29-59(89-63)57-25-27-61(87-57)65-41-55-53(33-37-95(45(3)4,46(5)6)47(7)8)70-56(54(69(55)91-65)34-38-96(48(9)10,49(11)12)50(13)14)42-66(92-70)62-28-26-58(88-62)60-30-32-64(90-60)72-78-44-52(86-72)40-68-74(82)80(76(84)94-68)36-24-22-20-18-16-2/h25-32,39-50H,15-24,35-36H2,1-14H3/b67-39-,68-40-
• InChIKey: ITTLCIYWMFUVCS-RFSFBPFTSA-N
• XLogP: 26.76
• TPSA: 66.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.53
LogP ≤ 5	26.76
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': 'heavy_metal', '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)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 140874370) is (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C/c2cnc(-c3ccc(-c4ccc(-c5cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7sc(-c8ccc(-c9ccc(-c%10ncc(/C=C%11\SC(=S)N(CCCCCCC)C%11=O)s%10)s9)s8)cc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6s5)s4)s3)s2)SC1=S.

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

The InChIKey is ITTLCIYWMFUVCS-RFSFBPFTSA-N. The full InChI is InChI=1S/C76H86N4O2S12Si2/c1-15-17-19-21-23-35-79-73(81)67(93-75(79)83)39-51-43-77-71(85-51)63-31-29-59(89-63)57-25-27-61(87-57)65-41-55-53(33-37-95(45(3)4,46(5)6)47(7)8)70-56(54(69(55)91-65)34-38-96(48(9)10,49(11)12)50(13)14)42-66(92-70)62-28-26-58(88-62)60-30-32-64(90-60)72-78-44-52(86-72)40-68-74(82)80(76(84)94-68)36-24-22-20-18-16-2/h25-32,39-50H,15-24,35-36H2,1-14H3/b67-39-,68-40-.

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

(5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1528.53 g/mol, XLogP of 26.76, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-heptyl-5-[[2-[5-[5-[2-[5-[5-[5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]thiophen-2-yl]thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 140874370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).