2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole

C18H19NOS — CID 132508296

IUPAC2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole
SMILESCCCCc1cccc(OC)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H19NOS/c1-3-4-8-13-9-7-11-15(20-2)17(13)18-19-14-10-5-6-12-16(14)21-18/h5-7,9-12H,3-4,8H2,1-2H3
InChIKeyLJDVLMWRJQOIOX-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.31
Rot. Bonds5

About 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole

2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole (PubChem CID 132508296) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole
PubChem CID132508296
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole
SMILESCCCCc1cccc(OC)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H19NOS/c1-3-4-8-13-9-7-11-15(20-2)17(13)18-19-14-10-5-6-12-16(14)21-18/h5-7,9-12H,3-4,8H2,1-2H3
InChIKeyLJDVLMWRJQOIOX-UHFFFAOYSA-N
XLogP5.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(4-Methoxyphenyl)benzothiazole
CID 95753
4-(Benzo(D)Thiazol-2-Ylmethoxy)-2-Methylaniline
CID 935400
GW-610
CID 6712941
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole (CID 132508296) is 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole is CCCCc1cccc(OC)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole?
The InChIKey is LJDVLMWRJQOIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-3-4-8-13-9-7-11-15(20-2)17(13)18-19-14-10-5-6-12-16(14)21-18/h5-7,9-12H,3-4,8H2,1-2H3.
What are the key properties of 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole?
2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole has a molecular weight of 297.42 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-6-methoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 132508296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).