3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one

C19H21NO2S — CID 7574087

IUPAC3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
SMILESCC(C)CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C19H21NO2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)13-20-17-5-3-4-6-18(17)23-19(20)21/h3-10,14H,11-13H2,1-2H3
InChIKeyOOGPETFBROGQPB-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.54
Rot. Bonds6

About 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one

3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one (PubChem CID 7574087) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
PubChem CID7574087
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
SMILESCC(C)CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C19H21NO2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)13-20-17-5-3-4-6-18(17)23-19(20)21/h3-10,14H,11-13H2,1-2H3
InChIKeyOOGPETFBROGQPB-UHFFFAOYSA-N
XLogP4.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one (CID 7574087) is 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one is CC(C)CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is OOGPETFBROGQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)13-20-17-5-3-4-6-18(17)23-19(20)21/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 327.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 7574087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).