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

C17H17NO3S — CID 1093141

IUPAC3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIInChI=1S/C17H17NO3S/c1-3-21-14-9-8-12(10-15(14)20-2)11-18-13-6-4-5-7-16(13)22-17(18)19/h4-10H,3,11H2,1-2H3
InChIKeyNNPOSVZCDWTGQF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.52
Rot. Bonds5

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

3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 1093141) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID1093141
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIInChI=1S/C17H17NO3S/c1-3-21-14-9-8-12(10-15(14)20-2)11-18-13-6-4-5-7-16(13)22-17(18)19/h4-10H,3,11H2,1-2H3
InChIKeyNNPOSVZCDWTGQF-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 1093141) is 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one is CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC.
What is the InChIKey of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is NNPOSVZCDWTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-21-14-9-8-12(10-15(14)20-2)11-18-13-6-4-5-7-16(13)22-17(18)19/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one?
3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 315.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 1093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).