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

C16H15NO3S — CID 651019

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIInChI=1S/C16H15NO3S/c1-19-13-8-7-11(9-14(13)20-2)10-17-12-5-3-4-6-15(12)21-16(17)18/h3-9H,10H2,1-2H3
InChIKeyHTMUXRBZBDQVEA-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.13
Rot. Bonds4

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

3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 651019) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID651019
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC
InChIInChI=1S/C16H15NO3S/c1-19-13-8-7-11(9-14(13)20-2)10-17-12-5-3-4-6-15(12)21-16(17)18/h3-9H,10H2,1-2H3
InChIKeyHTMUXRBZBDQVEA-UHFFFAOYSA-N
XLogP3.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 651019) is 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one is COc1ccc(Cn2c(=O)sc3ccccc32)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is HTMUXRBZBDQVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-19-13-8-7-11(9-14(13)20-2)10-17-12-5-3-4-6-15(12)21-16(17)18/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 301.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 651019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).