3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one

C18H19NO3S — CID 1093142

IUPAC3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCOc1cc(Cn2c(=O)sc3ccccc32)ccc1OC(C)C
InChIInChI=1S/C18H19NO3S/c1-12(2)22-15-9-8-13(10-16(15)21-3)11-19-14-6-4-5-7-17(14)23-18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyHZQYNQQWCFNTRH-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.91
Rot. Bonds5

About 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one

3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 1093142) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID1093142
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCOc1cc(Cn2c(=O)sc3ccccc32)ccc1OC(C)C
InChIInChI=1S/C18H19NO3S/c1-12(2)22-15-9-8-13(10-16(15)21-3)11-19-14-6-4-5-7-17(14)23-18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyHZQYNQQWCFNTRH-UHFFFAOYSA-N
XLogP3.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 1093142) is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one is COc1cc(Cn2c(=O)sc3ccccc32)ccc1OC(C)C.
What is the InChIKey of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is HZQYNQQWCFNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12(2)22-15-9-8-13(10-16(15)21-3)11-19-14-6-4-5-7-17(14)23-18(19)20/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one?
3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 329.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 1093142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).