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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Related Compounds

Sibenadet
CID 183812
AR-C-89855
CID 10206844
7-(2-Aminoethyl)benzo[d]thiazole-2,4-diol
CID 10856744
(R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)benzo[d]thiazol-2(3H)-one
CID 11617407
7-((R)-2-((1S,2S)-2-(benzyloxy)cyclopentylamino)-1-hydroxyethyl)-4-hydroxybenzo[d]thiazol-2(3H)-one
CID 11647002
7-(2-Dipropylamino-ethyl)-4-hydroxy-3H-benzothiazol-2-one
CID 13506603
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethoxy]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049026
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[3-(2-phenylethoxy)propylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049028
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxy)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049087
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049088
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethylamino)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049090
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 19082200

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).