2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole

C21H25NOS — CID 58835374

IUPAC2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
SMILESCCCCOCCCc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H25NOS/c1-3-4-13-23-14-5-6-17-8-10-18(11-9-17)21-22-19-12-7-16(2)15-20(19)24-21/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyLYYAWHMFPKPTCX-UHFFFAOYSA-N
MW339.50 g/mol
LogP6.02
Rot. Bonds8

About 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole

2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole (PubChem CID 58835374) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
PubChem CID58835374
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
SMILESCCCCOCCCc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H25NOS/c1-3-4-13-23-14-5-6-17-8-10-18(11-9-17)21-22-19-12-7-16(2)15-20(19)24-21/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyLYYAWHMFPKPTCX-UHFFFAOYSA-N
XLogP6.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 56.02
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

2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
CID 59886704
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
CID 89019283
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 139640932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole (CID 58835374) is 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole is CCCCOCCCc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole?
The InChIKey is LYYAWHMFPKPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-3-4-13-23-14-5-6-17-8-10-18(11-9-17)21-22-19-12-7-16(2)15-20(19)24-21/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole?
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole has a molecular weight of 339.50 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 58835374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).