2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole

C27H37NOS — CID 176916341

IUPAC2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole
SMILESCCCCCCCCCCCCC(c1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C27H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-24(22-18-20-23(29-2)21-19-22)27-28-25-16-13-14-17-26(25)30-27/h13-14,16-21,24H,3-12,15H2,1-2H3
InChIKeyUZORXQRCYWVVMU-UHFFFAOYSA-N
MW423.67 g/mol
LogP8.75
Rot. Bonds14

About 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole

2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole (PubChem CID 176916341) has the molecular formula C27H37NOS and a molecular weight of 423.67 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole
PubChem CID176916341
Molecular FormulaC27H37NOS
Molecular Weight423.67 g/mol
Exact Mass423.26
IUPAC Name2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole
SMILESCCCCCCCCCCCCC(c1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C27H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-24(22-18-20-23(29-2)21-19-22)27-28-25-16-13-14-17-26(25)30-27/h13-14,16-21,24H,3-12,15H2,1-2H3
InChIKeyUZORXQRCYWVVMU-UHFFFAOYSA-N
XLogP8.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
4-methoxy-N-(1-phenylhexyl)aniline
CID 43766012
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole (CID 176916341) is 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole is CCCCCCCCCCCCC(c1ccc(OC)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole?
The InChIKey is UZORXQRCYWVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-24(22-18-20-23(29-2)21-19-22)27-28-25-16-13-14-17-26(25)30-27/h13-14,16-21,24H,3-12,15H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole?
2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole has a molecular weight of 423.67 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole is sourced from PubChem (CID 176916341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).