4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

C19H23ClN2O3S — CID 67715697

IUPAC4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCOc1ccc(CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-24-15-7-4-13(5-8-15)3-2-11-20-12-10-14-6-9-16(22)17-18(14)25-19(23)21-17;/h4-9,20,22H,2-3,10-12H2,1H3,(H,21,23);1H
InChIKeyJIFRUMGMGXETNE-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.49
Rot. Bonds8

About 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 67715697) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID67715697
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCOc1ccc(CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-24-15-7-4-13(5-8-15)3-2-11-20-12-10-14-6-9-16(22)17-18(14)25-19(23)21-17;/h4-9,20,22H,2-3,10-12H2,1H3,(H,21,23);1H
InChIKeyJIFRUMGMGXETNE-UHFFFAOYSA-N
XLogP3.49
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (CID 67715697) is 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is COc1ccc(CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.Cl.
What is the InChIKey of 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is JIFRUMGMGXETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.ClH/c1-24-15-7-4-13(5-8-15)3-2-11-20-12-10-14-6-9-16(22)17-18(14)25-19(23)21-17;/h4-9,20,22H,2-3,10-12H2,1H3,(H,21,23);1H.
What are the key properties of 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[3-(4-methoxyphenyl)propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 67715697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).