7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C22H27Cl2N3O4S — CID 56673609

IUPAC7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIInChI=1S/C22H27Cl2N3O4S/c23-16-4-1-3-14(19(16)24)7-9-25-10-12-31-11-2-8-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1
InChIKeyOOXNTGSMQFBSGF-SFHVURJKSA-N
MW500.45 g/mol
LogP3.46
Rot. Bonds13

About 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 56673609) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID56673609
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIInChI=1S/C22H27Cl2N3O4S/c23-16-4-1-3-14(19(16)24)7-9-25-10-12-31-11-2-8-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1
InChIKeyOOXNTGSMQFBSGF-SFHVURJKSA-N
XLogP3.46
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 56673609) is 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1.
What is the InChIKey of 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is OOXNTGSMQFBSGF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4S/c23-16-4-1-3-14(19(16)24)7-9-25-10-12-31-11-2-8-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1.
What are the key properties of 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 500.45 g/mol, XLogP of 3.46, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethoxy]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 56673609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).