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

C21H21F3N2O2S — CID 69154956

IUPAC[2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
SMILESCCCc1nc(CCC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C21H21F3N2O2S/c1-4-6-15-12(8-17(28-11(3)27)16(25-15)7-5-2)9-18-26-20-19(24)13(22)10-14(23)21(20)29-18/h8,10H,4-7,9H2,1-3H3
InChIKeyGZWNCNKBHGXWEU-UHFFFAOYSA-N
MW422.47 g/mol
LogP5.53
Rot. Bonds7

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

[2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate (PubChem CID 69154956) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
PubChem CID69154956
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name[2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate
SMILESCCCc1nc(CCC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C21H21F3N2O2S/c1-4-6-15-12(8-17(28-11(3)27)16(25-15)7-5-2)9-18-26-20-19(24)13(22)10-14(23)21(20)29-18/h8,10H,4-7,9H2,1-3H3
InChIKeyGZWNCNKBHGXWEU-UHFFFAOYSA-N
XLogP5.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.53
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-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The IUPAC name of [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate (CID 69154956) is [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate.
What is the SMILES notation for [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The canonical SMILES for [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate is CCCc1nc(CCC)c(OC(C)=O)cc1Cc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
The InChIKey is GZWNCNKBHGXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-4-6-15-12(8-17(28-11(3)27)16(25-15)7-5-2)9-18-26-20-19(24)13(22)10-14(23)21(20)29-18/h8,10H,4-7,9H2,1-3H3.
What are the key properties of [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate?
[2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate has a molecular weight of 422.47 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dipropyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl] acetate is sourced from PubChem (CID 69154956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).