4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

C22H29ClN2O3S — CID 70204464

IUPAC4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1
InChIInChI=1S/C22H28N2O3S.ClH/c25-19-10-9-18(21-20(19)24-22(26)28-21)11-14-23-13-5-2-6-15-27-16-12-17-7-3-1-4-8-17;/h1,3-4,7-10,23,25H,2,5-6,11-16H2,(H,24,26);1H
InChIKeyQPAVTRANACZMTF-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.28
Rot. Bonds12

About 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 70204464) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID70204464
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1
InChIInChI=1S/C22H28N2O3S.ClH/c25-19-10-9-18(21-20(19)24-22(26)28-21)11-14-23-13-5-2-6-15-27-16-12-17-7-3-1-4-8-17;/h1,3-4,7-10,23,25H,2,5-6,11-16H2,(H,24,26);1H
InChIKeyQPAVTRANACZMTF-UHFFFAOYSA-N
XLogP4.28
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.28
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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Related Compounds

4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 19082237
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
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 57393350
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
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
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)-N-(thian-4-yl)propanamide
CID 59263873
N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide
CID 68702240
2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67657901
N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
CID 59263928

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (CID 70204464) is 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is Cl.O=c1[nH]c2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1.
What is the InChIKey of 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is QPAVTRANACZMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.ClH/c25-19-10-9-18(21-20(19)24-22(26)28-21)11-14-23-13-5-2-6-15-27-16-12-17-7-3-1-4-8-17;/h1,3-4,7-10,23,25H,2,5-6,11-16H2,(H,24,26);1H.
What are the key properties of 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?
4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 70204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).