7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid

C40H62ClN3O5S2 — CID 25119739

IUPAC7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
InChIInChI=1S/C22H28ClN3O3S2.C18H34O2/c23-17-5-2-1-4-15(17)8-10-24-9-3-12-30-13-11-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29);9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-/t19-;/m0./s1
InChIKeyRATKMAHVHVHZNZ-ZBDQOYRZSA-N
MW764.54 g/mol
LogP9.64
Rot. Bonds28

About 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid

7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid (PubChem CID 25119739) has the molecular formula C40H62ClN3O5S2 and a molecular weight of 764.54 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid
PubChem CID25119739
Molecular FormulaC40H62ClN3O5S2
Molecular Weight764.54 g/mol
Exact Mass763.38
IUPAC Name7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
InChIInChI=1S/C22H28ClN3O3S2.C18H34O2/c23-17-5-2-1-4-15(17)8-10-24-9-3-12-30-13-11-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29);9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-/t19-;/m0./s1
InChIKeyRATKMAHVHVHZNZ-ZBDQOYRZSA-N
XLogP9.64
TPSA134.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.54
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 69076736
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
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
CID 19082280
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
CID 152769562
N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 15981386
1-(2-chlorophenyl)-2-(octylamino)ethanol
CID 115567759
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
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165831
3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
CID 151947865

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid?
The IUPAC name of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid (CID 25119739) is 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid?
The canonical SMILES for 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1.
What is the InChIKey of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid?
The InChIKey is RATKMAHVHVHZNZ-ZBDQOYRZSA-N. The full InChI is InChI=1S/C22H28ClN3O3S2.C18H34O2/c23-17-5-2-1-4-15(17)8-10-24-9-3-12-30-13-11-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29);9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-/t19-;/m0./s1.
What are the key properties of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid?
7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid has a molecular weight of 764.54 g/mol, XLogP of 9.64, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 25119739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).