acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

C20H20F3N3O3S — CID 144830383

IUPACacetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCC=O.CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1
InChIInChI=1S/C18H16F3N3O2S.C2H4O/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21;1-2-3/h3-10,22,25H,1-2H3;2H,1H3/b4-3+;/t10-;/m0./s1
InChIKeyNZUYQWCKCRQTMV-QWLVYFDCSA-N
MW439.46 g/mol
LogP5.03
Rot. Bonds5

About acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (PubChem CID 144830383) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Nameacetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
PubChem CID144830383
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Nameacetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCC=O.CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1
InChIInChI=1S/C18H16F3N3O2S.C2H4O/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21;1-2-3/h3-10,22,25H,1-2H3;2H,1H3/b4-3+;/t10-;/m0./s1
InChIKeyNZUYQWCKCRQTMV-QWLVYFDCSA-N
XLogP5.03
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The IUPAC name of acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (CID 144830383) is acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.
What is the SMILES notation for acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The canonical SMILES for acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is CC=O.CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2O)nc1.
What is the InChIKey of acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The InChIKey is NZUYQWCKCRQTMV-QWLVYFDCSA-N. The full InChI is InChI=1S/C18H16F3N3O2S.C2H4O/c1-10(22-2)3-4-11-5-8-14(23-9-11)26-13-7-6-12-16(15(13)25)27-17(24-12)18(19,20)21;1-2-3/h3-10,22,25H,1-2H3;2H,1H3/b4-3+;/t10-;/m0./s1.
What are the key properties of acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol has a molecular weight of 439.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is sourced from PubChem (CID 144830383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).