3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C32H40Cl2F6N4O8S — CID 87543393

IUPAC3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38Cl2N4O4S.2C2HF3O2/c1-3-33(4-2)16-17-34(24(36)12-19-38-18-11-20-6-5-7-22(29)25(20)30)15-14-31-13-10-21-8-9-23(35)26-27(21)39-28(37)32-26;2*3-2(4,5)1(6)7/h5-9,31,35H,3-4,10-19H2,1-2H3,(H,32,37);2*(H,6,7)
InChIKeyZSXKBTCDEMVOMP-UHFFFAOYSA-N
MW825.65 g/mol
LogP5.82
Rot. Bonds17

About 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87543393) has the molecular formula C32H40Cl2F6N4O8S and a molecular weight of 825.65 g/mol. Its IUPAC name is 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87543393
Molecular FormulaC32H40Cl2F6N4O8S
Molecular Weight825.65 g/mol
Exact Mass824.18
IUPAC Name3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38Cl2N4O4S.2C2HF3O2/c1-3-33(4-2)16-17-34(24(36)12-19-38-18-11-20-6-5-7-22(29)25(20)30)15-14-31-13-10-21-8-9-23(35)26-27(21)39-28(37)32-26;2*3-2(4,5)1(6)7/h5-9,31,35H,3-4,10-19H2,1-2H3,(H,32,37);2*(H,6,7)
InChIKeyZSXKBTCDEMVOMP-UHFFFAOYSA-N
XLogP5.82
TPSA172.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.65
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87543393) is 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZSXKBTCDEMVOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O4S.2C2HF3O2/c1-3-33(4-2)16-17-34(24(36)12-19-38-18-11-20-6-5-7-22(29)25(20)30)15-14-31-13-10-21-8-9-23(35)26-27(21)39-28(37)32-26;2*3-2(4,5)1(6)7/h5-9,31,35H,3-4,10-19H2,1-2H3,(H,32,37);2*(H,6,7).
What are the key properties of 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 825.65 g/mol, XLogP of 5.82, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dichlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87543393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).