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

C17H14N2OS — CID 123964990

IUPAC2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESNc1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C17H14N2OS/c18-13-7-5-12(6-8-13)3-1-2-4-17-19-15-10-9-14(20)11-16(15)21-17/h1-11,20H,18H2
InChIKeyQMTODSRYFNFWBC-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.31
Rot. Bonds3

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

2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol (PubChem CID 123964990) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
PubChem CID123964990
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESNc1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C17H14N2OS/c18-13-7-5-12(6-8-13)3-1-2-4-17-19-15-10-9-14(20)11-16(15)21-17/h1-11,20H,18H2
InChIKeyQMTODSRYFNFWBC-UHFFFAOYSA-N
XLogP4.31
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 144649865
2-[4-[6-(dimethylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123794093
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
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
4-[(Z)-2-(4-aminophenyl)ethenyl]phenol
CID 25021233
2-fluoro-1,3-benzothiazol-6-ol
CID 91882966
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-(1-aminocyclopropyl)-1,3-benzothiazol-6-ol
CID 84779151
3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol
CID 123386577
2-(2-aminophenyl)-1,3-benzothiazol-6-ol
CID 149215571
4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
CID 89165666

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol (CID 123964990) is 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol is Nc1ccc(C=CC=Cc2nc3ccc(O)cc3s2)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The InChIKey is QMTODSRYFNFWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-13-7-5-12(6-8-13)3-1-2-4-17-19-15-10-9-14(20)11-16(15)21-17/h1-11,20H,18H2.
What are the key properties of 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol?
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol has a molecular weight of 294.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 123964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).