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

C24H20ClIN2S — CID 74409607

IUPAC2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
SMILESCN1c2ccccc2SC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21.I
InChIInChI=1S/C24H19ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16,24H,1H3;1H
InChIKeyOFZNIOWUNZQSFX-UHFFFAOYSA-N
MW530.86 g/mol
LogP7.49
Rot. Bonds2

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

2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide (PubChem CID 74409607) has the molecular formula C24H20ClIN2S and a molecular weight of 530.86 g/mol. Its IUPAC name is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide.

Molecular Properties

Compound Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
PubChem CID74409607
Molecular FormulaC24H20ClIN2S
Molecular Weight530.86 g/mol
Exact Mass530.01
IUPAC Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
SMILESCN1c2ccccc2SC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21.I
InChIInChI=1S/C24H19ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16,24H,1H3;1H
InChIKeyOFZNIOWUNZQSFX-UHFFFAOYSA-N
XLogP7.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide?
The IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide (CID 74409607) is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide.
What is the SMILES notation for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide?
The canonical SMILES for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide is CN1c2ccccc2SC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21.I.
What is the InChIKey of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide?
The InChIKey is OFZNIOWUNZQSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16,24H,1H3;1H.
What are the key properties of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide?
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide has a molecular weight of 530.86 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide is sourced from PubChem (CID 74409607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).