tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

C42H62N2O4S4 — CID 67293545

IUPACtetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(=O)OCCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C42H62N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47-41(45)33-27-31-49-35(33)37-43-39-40(51-37)44-38(52-39)36-34(28-32-50-36)42(46)48-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3
InChIKeyLHXZFMQKLJDVED-UHFFFAOYSA-N
MW787.24 g/mol
LogP14.93
Rot. Bonds30

About tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate

tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (PubChem CID 67293545) has the molecular formula C42H62N2O4S4 and a molecular weight of 787.24 g/mol. Its IUPAC name is tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
PubChem CID67293545
Molecular FormulaC42H62N2O4S4
Molecular Weight787.24 g/mol
Exact Mass786.36
IUPAC Nametetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(=O)OCCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C42H62N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47-41(45)33-27-31-49-35(33)37-43-39-40(51-37)44-38(52-39)36-34(28-32-50-36)42(46)48-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3
InChIKeyLHXZFMQKLJDVED-UHFFFAOYSA-N
XLogP14.93
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.24
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The IUPAC name of tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate (CID 67293545) is tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The canonical SMILES for tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(=O)OCCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
The InChIKey is LHXZFMQKLJDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47-41(45)33-27-31-49-35(33)37-43-39-40(51-37)44-38(52-39)36-34(28-32-50-36)42(46)48-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3.
What are the key properties of tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate?
tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate has a molecular weight of 787.24 g/mol, XLogP of 14.93, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[5-(3-tetradecoxycarbonylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 67293545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).