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

C20H23NO3S — CID 4666938

IUPAC3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
SMILESCOc1cc(Cn2c(=O)sc3ccccc32)ccc1OCCC(C)C
InChIInChI=1S/C20H23NO3S/c1-14(2)10-11-24-17-9-8-15(12-18(17)23-3)13-21-16-6-4-5-7-19(16)25-20(21)22/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDGTHTSASIABUEO-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.54
Rot. Bonds7

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

3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one (PubChem CID 4666938) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
PubChem CID4666938
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one
SMILESCOc1cc(Cn2c(=O)sc3ccccc32)ccc1OCCC(C)C
InChIInChI=1S/C20H23NO3S/c1-14(2)10-11-24-17-9-8-15(12-18(17)23-3)13-21-16-6-4-5-7-19(16)25-20(21)22/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDGTHTSASIABUEO-UHFFFAOYSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.54
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-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one (CID 4666938) is 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one is COc1cc(Cn2c(=O)sc3ccccc32)ccc1OCCC(C)C.
What is the InChIKey of 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is DGTHTSASIABUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(2)10-11-24-17-9-8-15(12-18(17)23-3)13-21-16-6-4-5-7-19(16)25-20(21)22/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one?
3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 357.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 4666938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).