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

C25H22N2OS — CID 22864120

IUPAC2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole
SMILESCOC1=C/C(=C/C2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H22N2OS/c1-26-22-14-8-9-15-23(22)29-25(26)17-18-16-24(28-2)27(19-10-4-3-5-11-19)21-13-7-6-12-20(18)21/h3-17,25H,1-2H3/b18-17-
InChIKeyQKDORJHRXLFTQE-ZCXUNETKSA-N
MW398.53 g/mol
LogP6.28
Rot. Bonds3

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

2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole (PubChem CID 22864120) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole
PubChem CID22864120
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole
SMILESCOC1=C/C(=C/C2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1
InChIInChI=1S/C25H22N2OS/c1-26-22-14-8-9-15-23(22)29-25(26)17-18-16-24(28-2)27(19-10-4-3-5-11-19)21-13-7-6-12-20(18)21/h3-17,25H,1-2H3/b18-17-
InChIKeyQKDORJHRXLFTQE-ZCXUNETKSA-N
XLogP6.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole?
The IUPAC name of 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole (CID 22864120) is 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole is COC1=C/C(=C/C2Sc3ccccc3N2C)c2ccccc2N1c1ccccc1.
What is the InChIKey of 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole?
The InChIKey is QKDORJHRXLFTQE-ZCXUNETKSA-N. The full InChI is InChI=1S/C25H22N2OS/c1-26-22-14-8-9-15-23(22)29-25(26)17-18-16-24(28-2)27(19-10-4-3-5-11-19)21-13-7-6-12-20(18)21/h3-17,25H,1-2H3/b18-17-.
What are the key properties of 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole?
2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole has a molecular weight of 398.53 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole is sourced from PubChem (CID 22864120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).