1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol

C21H19FN2O2S — CID 159944222

IUPAC1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol
SMILESCCc1ccc(C#C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cn1
InChIInChI=1S/C21H19FN2O2S/c1-2-16-8-7-15(13-23-16)5-3-4-6-21-24-19-10-9-18(11-20(19)27-21)26-14-17(25)12-22/h4,6-11,13,17,25H,2,12,14H2,1H3/b6-4+
InChIKeyWDRHODMIPDXNPB-GQCTYLIASA-N
MW382.46 g/mol
LogP4.03
Rot. Bonds6

About 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol

1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol (PubChem CID 159944222) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol
PubChem CID159944222
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol
SMILESCCc1ccc(C#C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cn1
InChIInChI=1S/C21H19FN2O2S/c1-2-16-8-7-15(13-23-16)5-3-4-6-21-24-19-10-9-18(11-20(19)27-21)26-14-17(25)12-22/h4,6-11,13,17,25H,2,12,14H2,1H3/b6-4+
InChIKeyWDRHODMIPDXNPB-GQCTYLIASA-N
XLogP4.03
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol?
The IUPAC name of 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol (CID 159944222) is 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol.
What is the SMILES notation for 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol?
The canonical SMILES for 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol is CCc1ccc(C#C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cn1.
What is the InChIKey of 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol?
The InChIKey is WDRHODMIPDXNPB-GQCTYLIASA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-2-16-8-7-15(13-23-16)5-3-4-6-21-24-19-10-9-18(11-20(19)27-21)26-14-17(25)12-22/h4,6-11,13,17,25H,2,12,14H2,1H3/b6-4+.
What are the key properties of 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol?
1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol has a molecular weight of 382.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 159944222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).