[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C21H23F3N2O4S — CID 70203199

IUPAC[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(CCCCCC(N)Cc2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C21H23F3N2O4S/c1-12-7-9-15(29-12)6-4-2-3-5-14(25)11-13-8-10-16(30-19(27)21(22,23)24)17-18(13)31-20(28)26-17/h7-10,14H,2-6,11,25H2,1H3,(H,26,28)
InChIKeyKWGAVDQFZCEJMH-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.63
Rot. Bonds9

About [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 70203199) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID70203199
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(CCCCCC(N)Cc2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C21H23F3N2O4S/c1-12-7-9-15(29-12)6-4-2-3-5-14(25)11-13-8-10-16(30-19(27)21(22,23)24)17-18(13)31-20(28)26-17/h7-10,14H,2-6,11,25H2,1H3,(H,26,28)
InChIKeyKWGAVDQFZCEJMH-UHFFFAOYSA-N
XLogP4.63
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 70203199) is [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is Cc1ccc(CCCCCC(N)Cc2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)o1.
What is the InChIKey of [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is KWGAVDQFZCEJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-12-7-9-15(29-12)6-4-2-3-5-14(25)11-13-8-10-16(30-19(27)21(22,23)24)17-18(13)31-20(28)26-17/h7-10,14H,2-6,11,25H2,1H3,(H,26,28).
What are the key properties of [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 456.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70203199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).