3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one

C20H23NO2S — CID 18823328

IUPAC3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C20H23NO2S/c1-14(2)16-10-9-15(3)13-18(16)23-12-6-11-21-17-7-4-5-8-19(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyXJSKLHCHLQWQEA-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.96
Rot. Bonds6

About 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one

3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one (PubChem CID 18823328) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one
PubChem CID18823328
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C20H23NO2S/c1-14(2)16-10-9-15(3)13-18(16)23-12-6-11-21-17-7-4-5-8-19(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyXJSKLHCHLQWQEA-UHFFFAOYSA-N
XLogP4.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.96
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

3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 92716850
3-[2-(2-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
CID 656169
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
1-methyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002296
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972272
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole
CID 18879111

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one (CID 18823328) is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one is Cc1ccc(C(C)C)c(OCCCn2c(=O)sc3ccccc32)c1.
What is the InChIKey of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one?
The InChIKey is XJSKLHCHLQWQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-14(2)16-10-9-15(3)13-18(16)23-12-6-11-21-17-7-4-5-8-19(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3.
What are the key properties of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one?
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one has a molecular weight of 341.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18823328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).