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

C17H13N3OS — CID 123882376

IUPAC2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(C#CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)
InChIKeySNWJZYJBIVWGKZ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.50
Rot. Bonds2

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

2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol (PubChem CID 123882376) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
PubChem CID123882376
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(C#CC=Cc2nc3ccc(O)cc3s2)cn1
InChIInChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)
InChIKeySNWJZYJBIVWGKZ-UHFFFAOYSA-N
XLogP3.50
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123478510
N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine
CID 166919642
5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
CID 118334817
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
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
2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123794093
5-[2-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)ethynyl]-N-methylpyridin-2-amine
CID 58362477
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-methyl-5-[2-([1,3]thiazolo[4,5-b]pyridin-2-yl)ethynyl]pyridin-2-amine
CID 58362612
[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
CID 90340211

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol (CID 123882376) is 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol is CNc1ccc(C#CC=Cc2nc3ccc(O)cc3s2)cn1.
What is the InChIKey of 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
The InChIKey is SNWJZYJBIVWGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19).
What are the key properties of 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol?
2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol has a molecular weight of 307.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 123882376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).