6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole

C37H57NO2S — CID 102049010

IUPAC6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3ccc(OCCCCCCCCCCCC)cc3s2)cc1
InChIInChI=1S/C37H57NO2S/c1-3-5-7-9-11-13-15-17-19-21-29-39-33-25-23-32(24-26-33)37-38-35-28-27-34(31-36(35)41-37)40-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31H,3-22,29-30H2,1-2H3
InChIKeyCMMANLLOXKKFMH-UHFFFAOYSA-N
MW579.94 g/mol
LogP12.56
Rot. Bonds25

About 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole

6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole (PubChem CID 102049010) has the molecular formula C37H57NO2S and a molecular weight of 579.94 g/mol. Its IUPAC name is 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
PubChem CID102049010
Molecular FormulaC37H57NO2S
Molecular Weight579.94 g/mol
Exact Mass579.41
IUPAC Name6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3ccc(OCCCCCCCCCCCC)cc3s2)cc1
InChIInChI=1S/C37H57NO2S/c1-3-5-7-9-11-13-15-17-19-21-29-39-33-25-23-32(24-26-33)37-38-35-28-27-34(31-36(35)41-37)40-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31H,3-22,29-30H2,1-2H3
InChIKeyCMMANLLOXKKFMH-UHFFFAOYSA-N
XLogP12.56
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.94
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
CID 59886704
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole (CID 102049010) is 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole is CCCCCCCCCCCCOc1ccc(-c2nc3ccc(OCCCCCCCCCCCC)cc3s2)cc1.
What is the InChIKey of 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole?
The InChIKey is CMMANLLOXKKFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO2S/c1-3-5-7-9-11-13-15-17-19-21-29-39-33-25-23-32(24-26-33)37-38-35-28-27-34(31-36(35)41-37)40-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31H,3-22,29-30H2,1-2H3.
What are the key properties of 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole?
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole has a molecular weight of 579.94 g/mol, XLogP of 12.56, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 102049010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).