5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde

C29H37BrN2OS4 — CID 139260701

IUPAC5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(C=O)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C29H37BrN2OS4/c1-3-5-7-9-11-13-15-20-17-22(19-33)34-24(20)26-31-28-29(36-26)32-27(37-28)25-21(18-23(30)35-25)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyAJNYJGOKJVCAFJ-UHFFFAOYSA-N
MW637.80 g/mol
LogP11.59
Rot. Bonds17

About 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde

5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde (PubChem CID 139260701) has the molecular formula C29H37BrN2OS4 and a molecular weight of 637.80 g/mol. Its IUPAC name is 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
PubChem CID139260701
Molecular FormulaC29H37BrN2OS4
Molecular Weight637.80 g/mol
Exact Mass636.10
IUPAC Name5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(C=O)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C29H37BrN2OS4/c1-3-5-7-9-11-13-15-20-17-22(19-33)34-24(20)26-31-28-29(36-26)32-27(37-28)25-21(18-23(30)35-25)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyAJNYJGOKJVCAFJ-UHFFFAOYSA-N
XLogP11.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde (CID 139260701) is 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde is CCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(C=O)cc3CCCCCCCC)nc2s1.
What is the InChIKey of 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The InChIKey is AJNYJGOKJVCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN2OS4/c1-3-5-7-9-11-13-15-20-17-22(19-33)34-24(20)26-31-28-29(36-26)32-27(37-28)25-21(18-23(30)35-25)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3.
What are the key properties of 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde has a molecular weight of 637.80 g/mol, XLogP of 11.59, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde is sourced from PubChem (CID 139260701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).