didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C80H118N4O8S5 — CID 90145298

IUPACdidodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1nc(-c2ccc(-c3nc(C(=O)OCCCCCCCCCCCCCC)c(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C80H118N4O8S5/c1-7-11-15-19-23-27-31-33-37-41-45-49-55-91-79(87)68-60(6)94-75(81-68)61-51-52-62(70-69(61)83-97-84-70)76-82-71(80(88)92-56-50-46-42-38-34-32-28-24-20-16-12-8-2)74(96-76)65-58-64-67(78(86)90-54-48-44-40-36-30-26-22-18-14-10-4)72-63(57-59(5)93-72)66(73(64)95-65)77(85)89-53-47-43-39-35-29-25-21-17-13-9-3/h51-52,57-58H,7-50,53-56H2,1-6H3
InChIKeyKRDAIXINKPQOTK-UHFFFAOYSA-N
MW1424.18 g/mol
LogP26.52
Rot. Bonds55

About didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145298) has the molecular formula C80H118N4O8S5 and a molecular weight of 1424.18 g/mol. Its IUPAC name is didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID90145298
Molecular FormulaC80H118N4O8S5
Molecular Weight1424.18 g/mol
Exact Mass1422.76
IUPAC Namedidodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1nc(-c2ccc(-c3nc(C(=O)OCCCCCCCCCCCCCC)c(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C80H118N4O8S5/c1-7-11-15-19-23-27-31-33-37-41-45-49-55-91-79(87)68-60(6)94-75(81-68)61-51-52-62(70-69(61)83-97-84-70)76-82-71(80(88)92-56-50-46-42-38-34-32-28-24-20-16-12-8-2)74(96-76)65-58-64-67(78(86)90-54-48-44-40-36-30-26-22-18-14-10-4)72-63(57-59(5)93-72)66(73(64)95-65)77(85)89-53-47-43-39-35-29-25-21-17-13-9-3/h51-52,57-58H,7-50,53-56H2,1-6H3
InChIKeyKRDAIXINKPQOTK-UHFFFAOYSA-N
XLogP26.52
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds55
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.18
LogP ≤ 526.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate with MolForge

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Related Compounds

didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 90145300
octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869
didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 135208845
5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 158969552
butyl 4-hydroxy-2,7-dimethylthieno[2,3-c]pyridine-5-carboxylate
CID 67234395
dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136921
ethyl 2-(2-fluoro-4-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526312
butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 112725402
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136926
10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857190
dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136882

Frequently Asked Questions

What is the IUPAC name of didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145298) is didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1nc(-c2ccc(-c3nc(C(=O)OCCCCCCCCCCCCCC)c(-c4cc5c(C(=O)OCCCCCCCCCCCC)c6sc(C)cc6c(C(=O)OCCCCCCCCCCCC)c5s4)s3)c3nsnc23)sc1C.
What is the InChIKey of didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is KRDAIXINKPQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H118N4O8S5/c1-7-11-15-19-23-27-31-33-37-41-45-49-55-91-79(87)68-60(6)94-75(81-68)61-51-52-62(70-69(61)83-97-84-70)76-82-71(80(88)92-56-50-46-42-38-34-32-28-24-20-16-12-8-2)74(96-76)65-58-64-67(78(86)90-54-48-44-40-36-30-26-22-18-14-10-4)72-63(57-59(5)93-72)66(73(64)95-65)77(85)89-53-47-43-39-35-29-25-21-17-13-9-3/h51-52,57-58H,7-50,53-56H2,1-6H3.
What are the key properties of didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 1424.18 g/mol, XLogP of 26.52, 55 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 6-methyl-2-[2-[7-(5-methyl-4-tetradecoxycarbonyl-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-yl]-4-tetradecoxycarbonyl-1,3-thiazol-5-yl]thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).