2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol

C18H15N3OS — CID 123478510

IUPAC2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C#CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C18H15N3OS/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/h4,6-12,22H,1-2H3
InChIKeyWCBXHMCICQRLGD-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.53
Rot. Bonds2

About 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol

2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol (PubChem CID 123478510) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
PubChem CID123478510
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
SMILESCN(C)c1ccc(C#CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C18H15N3OS/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/h4,6-12,22H,1-2H3
InChIKeyWCBXHMCICQRLGD-UHFFFAOYSA-N
XLogP3.53
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123882376
2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123794093
5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
CID 118334817
methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
CID 175933107
tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate
CID 90340197
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
N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine
CID 166919642
6-(dimethylamino)pyridin-3-ol
CID 11715188
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
N,N-dimethyl-5-(2-phenylethynyl)pyridin-2-amine
CID 58483730
N'-(6-hydroxy-1,3-benzothiazol-2-yl)-N,N-dimethylmethanimidamide
CID 91992761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol (CID 123478510) is 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-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]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The InChIKey is WCBXHMCICQRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/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/h4,6-12,22H,1-2H3.
What are the key properties of 2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol has a molecular weight of 321.41 g/mol, XLogP of 3.53, 2 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]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 123478510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).