4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one

C18H20N2O4S — CID 11279868

IUPAC4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C18H20N2O4S/c1-10(8-11-2-4-12(21)5-3-11)19-9-15(23)13-6-7-14(22)16-17(13)25-18(24)20-16/h2-7,10,15,19,21-23H,8-9H2,1H3,(H,20,24)
InChIKeyARDVZQDHVILMRI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.26
Rot. Bonds6

About 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 11279868) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID11279868
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C18H20N2O4S/c1-10(8-11-2-4-12(21)5-3-11)19-9-15(23)13-6-7-14(22)16-17(13)25-18(24)20-16/h2-7,10,15,19,21-23H,8-9H2,1H3,(H,20,24)
InChIKeyARDVZQDHVILMRI-UHFFFAOYSA-N
XLogP2.26
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 118642965
acetic acid;7-(2-amino-1-hydroxyethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166260
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-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
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-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
2-hydroxy-3-[1-(4-hydroxyphenyl)propan-2-ylamino]propanamide
CID 106170771
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 11279868) is 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one is CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ARDVZQDHVILMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10(8-11-2-4-12(21)5-3-11)19-9-15(23)13-6-7-14(22)16-17(13)25-18(24)20-16/h2-7,10,15,19,21-23H,8-9H2,1H3,(H,20,24).
What are the key properties of 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 360.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11279868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).