7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C19H23N3O3S — CID 71168725

IUPAC7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C19H23N3O3S/c20-8-6-12-2-1-3-13(10-12)7-9-21-11-16(24)14-4-5-15(23)17-18(14)26-19(25)22-17/h1-5,10,16,21,23-24H,6-9,11,20H2,(H,22,25)/t16-/m0/s1
InChIKeyWTFZNNPERGGJKX-INIZCTEOSA-N
MW373.48 g/mol
LogP1.66
Rot. Bonds8

About 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 71168725) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID71168725
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C19H23N3O3S/c20-8-6-12-2-1-3-13(10-12)7-9-21-11-16(24)14-4-5-15(23)17-18(14)26-19(25)22-17/h1-5,10,16,21,23-24H,6-9,11,20H2,(H,22,25)/t16-/m0/s1
InChIKeyWTFZNNPERGGJKX-INIZCTEOSA-N
XLogP1.66
TPSA111.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.66
H-Bond Donors ≤ 55
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-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165831
4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165975
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 24900751
formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 11633370
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165511
7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid
CID 68807424
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980
acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166260
4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 118642965

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 71168725) is 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is NCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1.
What is the InChIKey of 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is WTFZNNPERGGJKX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O3S/c20-8-6-12-2-1-3-13(10-12)7-9-21-11-16(24)14-4-5-15(23)17-18(14)26-19(25)22-17/h1-5,10,16,21,23-24H,6-9,11,20H2,(H,22,25)/t16-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 373.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 71168725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).