4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one

C23H30N2O4S — CID 19082237

IUPAC4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCCCCCOCCc3ccc(O)cc3)c2s1
InChIInChI=1S/C23H30N2O4S/c26-19-8-5-17(6-9-19)12-16-29-15-4-2-1-3-13-24-14-11-18-7-10-20(27)21-22(18)30-23(28)25-21/h5-10,24,26-27H,1-4,11-16H2,(H,25,28)
InChIKeySIQJSRQQENMHOG-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.95
Rot. Bonds13

About 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19082237) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID19082237
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCCCCCOCCc3ccc(O)cc3)c2s1
InChIInChI=1S/C23H30N2O4S/c26-19-8-5-17(6-9-19)12-16-29-15-4-2-1-3-13-24-14-11-18-7-10-20(27)21-22(18)30-23(28)25-21/h5-10,24,26-27H,1-4,11-16H2,(H,25,28)
InChIKeySIQJSRQQENMHOG-UHFFFAOYSA-N
XLogP3.95
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride
CID 18779041
N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide
CID 69189849
3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 90655866
acetic acid;3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 25156162
4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 174584038
3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
CID 152769562
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980
4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 67319122
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 57393350

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 19082237) is 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CCNCCCCCCOCCc3ccc(O)cc3)c2s1.
What is the InChIKey of 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is SIQJSRQQENMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c26-19-8-5-17(6-9-19)12-16-29-15-4-2-1-3-13-24-14-11-18-7-10-20(27)21-22(18)30-23(28)25-21/h5-10,24,26-27H,1-4,11-16H2,(H,25,28).
What are the key properties of 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 430.57 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19082237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).