3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole

C24H20N2S — CID 54317516

IUPAC3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1C=C1C=CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N2S/c1-25-22-13-7-8-14-23(22)27-24(25)17-18-15-16-26(19-9-3-2-4-10-19)21-12-6-5-11-20(18)21/h2-17,24H,1H3
InChIKeySPGSEDCEEAFCAR-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.30
Rot. Bonds2

About 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole

3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole (PubChem CID 54317516) has the molecular formula C24H20N2S and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
PubChem CID54317516
Molecular FormulaC24H20N2S
Molecular Weight368.51 g/mol
Exact Mass368.13
IUPAC Name3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1C=C1C=CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N2S/c1-25-22-13-7-8-14-23(22)27-24(25)17-18-15-16-26(19-9-3-2-4-10-19)21-12-6-5-11-20(18)21/h2-17,24H,1H3
InChIKeySPGSEDCEEAFCAR-UHFFFAOYSA-N
XLogP6.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole (CID 54317516) is 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole is CN1c2ccccc2SC1C=C1C=CN(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole?
The InChIKey is SPGSEDCEEAFCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S/c1-25-22-13-7-8-14-23(22)27-24(25)17-18-15-16-26(19-9-3-2-4-10-19)21-12-6-5-11-20(18)21/h2-17,24H,1H3.
What are the key properties of 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole?
3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole has a molecular weight of 368.51 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 54317516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).