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

C18H16N2OS — CID 144649865

IUPAC2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESCC(/C=C/c1nc2ccc(O)cc2s1)=C\c1ccc(N)cc1
InChIInChI=1S/C18H16N2OS/c1-12(10-13-3-5-14(19)6-4-13)2-9-18-20-16-8-7-15(21)11-17(16)22-18/h2-11,21H,19H2,1H3/b9-2+,12-10+
InChIKeyBZOGPGPMSGUNMA-PWKLHAEGSA-N
MW308.41 g/mol
LogP4.70
Rot. Bonds3

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

2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol (PubChem CID 144649865) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol
PubChem CID144649865
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol
SMILESCC(/C=C/c1nc2ccc(O)cc2s1)=C\c1ccc(N)cc1
InChIInChI=1S/C18H16N2OS/c1-12(10-13-3-5-14(19)6-4-13)2-9-18-20-16-8-7-15(21)11-17(16)22-18/h2-11,21H,19H2,1H3/b9-2+,12-10+
InChIKeyBZOGPGPMSGUNMA-PWKLHAEGSA-N
XLogP4.70
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.70
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'}

Analyze 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol (CID 144649865) is 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol is CC(/C=C/c1nc2ccc(O)cc2s1)=C\c1ccc(N)cc1.
What is the InChIKey of 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol?
The InChIKey is BZOGPGPMSGUNMA-PWKLHAEGSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-12(10-13-3-5-14(19)6-4-13)2-9-18-20-16-8-7-15(21)11-17(16)22-18/h2-11,21H,19H2,1H3/b9-2+,12-10+.
What are the key properties of 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol?
2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol has a molecular weight of 308.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(4-aminophenyl)-3-methylbuta-1,3-dienyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 144649865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).