[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C26H27F6N3O6S — CID 87293166

IUPAC[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOCCNCCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C26H27F6N3O6S/c1-39-12-11-33-9-7-15-3-2-4-16(13-15)8-10-34-14-19(41-23(37)26(30,31)32)17-5-6-18(40-22(36)25(27,28)29)20-21(17)42-24(38)35-20/h2-6,13,19,33-34H,7-12,14H2,1H3,(H,35,38)/t19-/m0/s1
InChIKeyARUYOARAELTTSY-IBGZPJMESA-N
MW623.57 g/mol
LogP3.81
Rot. Bonds14

About [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87293166) has the molecular formula C26H27F6N3O6S and a molecular weight of 623.57 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID87293166
Molecular FormulaC26H27F6N3O6S
Molecular Weight623.57 g/mol
Exact Mass623.15
IUPAC Name[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOCCNCCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C26H27F6N3O6S/c1-39-12-11-33-9-7-15-3-2-4-16(13-15)8-10-34-14-19(41-23(37)26(30,31)32)17-5-6-18(40-22(36)25(27,28)29)20-21(17)42-24(38)35-20/h2-6,13,19,33-34H,7-12,14H2,1H3,(H,35,38)/t19-/m0/s1
InChIKeyARUYOARAELTTSY-IBGZPJMESA-N
XLogP3.81
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87293166) is [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is COCCNCCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1.
What is the InChIKey of [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is ARUYOARAELTTSY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27F6N3O6S/c1-39-12-11-33-9-7-15-3-2-4-16(13-15)8-10-34-14-19(41-23(37)26(30,31)32)17-5-6-18(40-22(36)25(27,28)29)20-21(17)42-24(38)35-20/h2-6,13,19,33-34H,7-12,14H2,1H3,(H,35,38)/t19-/m0/s1.
What are the key properties of [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 623.57 g/mol, XLogP of 3.81, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87293166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).