4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 69078579) has the molecular formula C25H29ClN2O4S2 and a molecular weight of 521.10 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name	4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID	69078579
Molecular Formula	C25H29ClN2O4S2
Molecular Weight	521.10 g/mol
Exact Mass	520.13
IUPAC Name	4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
SMILES	Cl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCOCCc3cccc4ccccc34)c2s1
InChI	InChI=1S/C25H28N2O4S2.ClH/c28-21-9-8-20(24-23(21)27-25(30)33-24)22(29)16-26-11-14-32-15-13-31-12-10-18-6-3-5-17-4-1-2-7-19(17)18;/h1-9,22,26,28-29H,10-16H2,(H,27,30);1H/t22-;/m0./s1
InChIKey	UAQLJAYFONFFJQ-FTBISJDPSA-N
XLogP	4.49
TPSA	94.58 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.10
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?

The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride (CID 69078579) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride.

What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?

The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is Cl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCOCCc3cccc4ccccc34)c2s1.

What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?

The InChIKey is UAQLJAYFONFFJQ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H28N2O4S2.ClH/c28-21-9-8-20(24-23(21)27-25(30)33-24)22(29)16-26-11-14-32-15-13-31-12-10-18-6-3-5-17-4-1-2-7-19(17)18;/h1-9,22,26,28-29H,10-16H2,(H,27,30);1H/t22-;/m0./s1.

What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride?

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 69078579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).