didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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

C67H92N2O7S6 — CID 90145308

IUPACdidodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1
InChIInChI=1S/C67H92N2O7S6/c1-7-10-13-16-19-22-25-26-29-30-33-36-39-74-65(71)52-45-54(80-60(52)62-69-64-63(82-62)68-61(81-64)59-49(48(6)70)42-46(4)78-59)53-44-51-56(67(73)76-41-38-35-32-28-24-21-18-15-12-9-3)57-50(43-47(5)77-57)55(58(51)79-53)66(72)75-40-37-34-31-27-23-20-17-14-11-8-2/h42-45H,7-41H2,1-6H3
InChIKeyPTFJHBYFKTVJFH-UHFFFAOYSA-N
MW1229.88 g/mol
LogP23.14
Rot. Bonds42

About didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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

didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 (PubChem CID 90145308) has the molecular formula C67H92N2O7S6 and a molecular weight of 1229.88 g/mol. Its IUPAC name is didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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.

Molecular Properties

Compound Namedidodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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
PubChem CID90145308
Molecular FormulaC67H92N2O7S6
Molecular Weight1229.88 g/mol
Exact Mass1228.52
IUPAC Namedidodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1
InChIInChI=1S/C67H92N2O7S6/c1-7-10-13-16-19-22-25-26-29-30-33-36-39-74-65(71)52-45-54(80-60(52)62-69-64-63(82-62)68-61(81-64)59-49(48(6)70)42-46(4)78-59)53-44-51-56(67(73)76-41-38-35-32-28-24-21-18-15-12-9-3)57-50(43-47(5)77-57)55(58(51)79-53)66(72)75-40-37-34-31-27-23-20-17-14-11-8-2/h42-45H,7-41H2,1-6H3
InChIKeyPTFJHBYFKTVJFH-UHFFFAOYSA-N
XLogP23.14
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.88
LogP ≤ 523.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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?
The IUPAC name of didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 90145308) is didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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.
What is the SMILES notation for didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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?
The canonical SMILES for didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 is CCCCCCCCCCCCCCOC(=O)c1cc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)sc1-c1nc2sc(-c3sc(C)cc3C(C)=O)nc2s1.
What is the InChIKey of didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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?
The InChIKey is PTFJHBYFKTVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H92N2O7S6/c1-7-10-13-16-19-22-25-26-29-30-33-36-39-74-65(71)52-45-54(80-60(52)62-69-64-63(82-62)68-61(81-64)59-49(48(6)70)42-46(4)78-59)53-44-51-56(67(73)76-41-38-35-32-28-24-21-18-15-12-9-3)57-50(43-47(5)77-57)55(58(51)79-53)66(72)75-40-37-34-31-27-23-20-17-14-11-8-2/h42-45H,7-41H2,1-6H3.
What are the key properties of didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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?
didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 has a molecular weight of 1229.88 g/mol, XLogP of 23.14, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[5-[2-(3-acetyl-5-methylthiophen-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 is sourced from PubChem (CID 90145308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).