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

C19H22N2O3S — CID 67867363

IUPAC7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(CCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-15-8-5-12(6-9-15)3-2-4-14(20)11-13-7-10-16(22)17-18(13)25-19(23)21-17/h5-10,14,22H,2-4,11,20H2,1H3,(H,21,23)
InChIKeyBJFZDOKDQWVTIV-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.20
Rot. Bonds7

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

7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67867363) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67867363
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(CCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-15-8-5-12(6-9-15)3-2-4-14(20)11-13-7-10-16(22)17-18(13)25-19(23)21-17/h5-10,14,22H,2-4,11,20H2,1H3,(H,21,23)
InChIKeyBJFZDOKDQWVTIV-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67867363) is 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is COc1ccc(CCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is BJFZDOKDQWVTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-15-8-5-12(6-9-15)3-2-4-14(20)11-13-7-10-16(22)17-18(13)25-19(23)21-17/h5-10,14,22H,2-4,11,20H2,1H3,(H,21,23).
What are the key properties of 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-5-(4-methoxyphenyl)pentyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67867363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).