[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate

C19H17F3N2O2S — CID 69153889

IUPAC[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
SMILESCCc1nc(CC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C19H17F3N2O2S/c1-4-13-10(6-15(26-9(3)25)14(5-2)23-13)7-16-24-18-17(22)11(20)8-12(21)19(18)27-16/h6,8H,4-5,7H2,1-3H3
InChIKeyZPTYMCQGZHNQDT-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.75
Rot. Bonds5

About [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate

[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate (PubChem CID 69153889) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
PubChem CID69153889
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
SMILESCCc1nc(CC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C19H17F3N2O2S/c1-4-13-10(6-15(26-9(3)25)14(5-2)23-13)7-16-24-18-17(22)11(20)8-12(21)19(18)27-16/h6,8H,4-5,7H2,1-3H3
InChIKeyZPTYMCQGZHNQDT-UHFFFAOYSA-N
XLogP4.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The IUPAC name of [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate (CID 69153889) is [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate.
What is the SMILES notation for [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The canonical SMILES for [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate is CCc1nc(CC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The InChIKey is ZPTYMCQGZHNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-4-13-10(6-15(26-9(3)25)14(5-2)23-13)7-16-24-18-17(22)11(20)8-12(21)19(18)27-16/h6,8H,4-5,7H2,1-3H3.
What are the key properties of [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
[2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate has a molecular weight of 394.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate is sourced from PubChem (CID 69153889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).