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

C17H17NO2S — CID 7574102

IUPAC3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3
InChIKeyPKPCCZCKLWYVGM-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.90
Rot. Bonds5

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

3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 7574102) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID7574102
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3
InChIKeyPKPCCZCKLWYVGM-UHFFFAOYSA-N
XLogP3.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 7574102) is 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one is CCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is PKPCCZCKLWYVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one?
3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propoxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 7574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).