3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol

C33H27N2OS+ — CID 126690938

IUPAC3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol
SMILESCN1C(=CC=Cc2cc[n+](Cc3cccc(O)c3)c3ccccc23)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C33H26N2OS/c1-34-31-18-17-27(25-10-3-2-4-11-25)22-32(31)37-33(34)16-8-12-26-19-20-35(30-15-6-5-14-29(26)30)23-24-9-7-13-28(36)21-24/h2-22H,23H2,1H3/p+1
InChIKeyDTVBRFYOLKERAX-UHFFFAOYSA-O
MW499.66 g/mol
LogP7.64
Rot. Bonds5

About 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol

3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol (PubChem CID 126690938) has the molecular formula C33H27N2OS+ and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol
PubChem CID126690938
Molecular FormulaC33H27N2OS+
Molecular Weight499.66 g/mol
Exact Mass499.18
IUPAC Name3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol
SMILESCN1C(=CC=Cc2cc[n+](Cc3cccc(O)c3)c3ccccc23)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C33H26N2OS/c1-34-31-18-17-27(25-10-3-2-4-11-25)22-32(31)37-33(34)16-8-12-26-19-20-35(30-15-6-5-14-29(26)30)23-24-9-7-13-28(36)21-24/h2-22H,23H2,1H3/p+1
InChIKeyDTVBRFYOLKERAX-UHFFFAOYSA-O
XLogP7.64
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol 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 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol (CID 126690938) is 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol is CN1C(=CC=Cc2cc[n+](Cc3cccc(O)c3)c3ccccc23)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol?
The InChIKey is DTVBRFYOLKERAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H26N2OS/c1-34-31-18-17-27(25-10-3-2-4-11-25)22-32(31)37-33(34)16-8-12-26-19-20-35(30-15-6-5-14-29(26)30)23-24-9-7-13-28(36)21-24/h2-22H,23H2,1H3/p+1.
What are the key properties of 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol?
3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol has a molecular weight of 499.66 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-methyl-6-phenyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 126690938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).