2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

C20H21F3N2O2S — CID 121457912

IUPAC2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCCOc1ccncc1CCCCc1nc2cc(C)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H21F3N2O2S/c1-3-26-16-8-9-24-12-14(16)6-4-5-7-19-25-15-10-13(2)17(11-18(15)28-19)27-20(21,22)23/h8-12H,3-7H2,1-2H3
InChIKeyOELPREARYKYDAX-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.86
Rot. Bonds8

About 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 121457912) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
PubChem CID121457912
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
SMILESCCOc1ccncc1CCCCc1nc2cc(C)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H21F3N2O2S/c1-3-26-16-8-9-24-12-14(16)6-4-5-7-19-25-15-10-13(2)17(11-18(15)28-19)27-20(21,22)23/h8-12H,3-7H2,1-2H3
InChIKeyOELPREARYKYDAX-UHFFFAOYSA-N
XLogP5.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (CID 121457912) is 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole is CCOc1ccncc1CCCCc1nc2cc(C)c(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?
The InChIKey is OELPREARYKYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-3-26-16-8-9-24-12-14(16)6-4-5-7-19-25-15-10-13(2)17(11-18(15)28-19)27-20(21,22)23/h8-12H,3-7H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?
2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 410.46 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 121457912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).