2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol

C18H17N3OS — CID 123794093

IUPAC2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C18H17N3OS/c1-21(2)17-10-7-13(12-19-17)5-3-4-6-18-20-15-9-8-14(22)11-16(15)23-18/h3-12,22H,1-2H3
InChIKeyRJZSQJYQHMUGPX-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.19
Rot. Bonds4

About 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol

2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol (PubChem CID 123794093) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
PubChem CID123794093
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C18H17N3OS/c1-21(2)17-10-7-13(12-19-17)5-3-4-6-18-20-15-9-8-14(22)11-16(15)23-18/h3-12,22H,1-2H3
InChIKeyRJZSQJYQHMUGPX-UHFFFAOYSA-N
XLogP4.19
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123478510
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123964990
2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 144649865
6-(dimethylamino)pyridin-3-ol
CID 11715188
2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 150250328
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
2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123882376
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
N'-(6-hydroxy-1,3-benzothiazol-2-yl)-N,N-dimethylmethanimidamide
CID 91992761
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol (CID 123794093) is 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol is CN(C)c1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cn1.
What is the InChIKey of 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The InChIKey is RJZSQJYQHMUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-21(2)17-10-7-13(12-19-17)5-3-4-6-18-20-15-9-8-14(22)11-16(15)23-18/h3-12,22H,1-2H3.
What are the key properties of 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol has a molecular weight of 323.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 123794093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).