7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C19H22N2O3S — CID 67910985

IUPAC7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(CCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-13-8-6-12(7-9-13)4-2-3-5-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h6-11,15,22H,2-5,20H2,1H3,(H,21,23)
InChIKeyHPKMDARPHNBYCL-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.72
Rot. Bonds7

About 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67910985) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67910985
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(CCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-13-8-6-12(7-9-13)4-2-3-5-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h6-11,15,22H,2-5,20H2,1H3,(H,21,23)
InChIKeyHPKMDARPHNBYCL-UHFFFAOYSA-N
XLogP3.72
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.72
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 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67910985) is 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is COc1ccc(CCCCC(N)c2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is HPKMDARPHNBYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-13-8-6-12(7-9-13)4-2-3-5-15(20)14-10-11-16(22)17-18(14)25-19(23)21-17/h6-11,15,22H,2-5,20H2,1H3,(H,21,23).
What are the key properties of 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67910985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).