1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

C21H21FN2O2S — CID 155583093

IUPAC1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cc1
InChIInChI=1S/C21H21FN2O2S/c1-23-16-8-6-15(7-9-16)4-2-3-5-21-24-19-11-10-18(12-20(19)27-21)26-14-17(25)13-22/h2-12,17,23,25H,13-14H2,1H3/b4-2+,5-3+
InChIKeyHYIPQSYANZAAKT-ZUVMSYQZSA-N
MW384.48 g/mol
LogP4.77
Rot. Bonds8

About 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol (PubChem CID 155583093) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
PubChem CID155583093
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cc1
InChIInChI=1S/C21H21FN2O2S/c1-23-16-8-6-15(7-9-16)4-2-3-5-21-24-19-11-10-18(12-20(19)27-21)26-14-17(25)13-22/h2-12,17,23,25H,13-14H2,1H3/b4-2+,5-3+
InChIKeyHYIPQSYANZAAKT-ZUVMSYQZSA-N
XLogP4.77
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The IUPAC name of 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol (CID 155583093) is 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol is CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cc1.
What is the InChIKey of 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The InChIKey is HYIPQSYANZAAKT-ZUVMSYQZSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-23-16-8-6-15(7-9-16)4-2-3-5-21-24-19-11-10-18(12-20(19)27-21)26-14-17(25)13-22/h2-12,17,23,25H,13-14H2,1H3/b4-2+,5-3+.
What are the key properties of 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol has a molecular weight of 384.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol is sourced from PubChem (CID 155583093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).