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

C19H18Cl2N2S — CID 173336628

IUPAC2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride
SMILESCN1C(Cl)=CC(=CC2Sc3ccccc3N2C)c2ccccc21.Cl
InChIInChI=1S/C19H17ClN2S.ClH/c1-21-15-8-4-3-7-14(15)13(11-18(21)20)12-19-22(2)16-9-5-6-10-17(16)23-19;/h3-12,19H,1-2H3;1H
InChIKeyWKGJEINXDBOWEZ-UHFFFAOYSA-N
MW377.34 g/mol
LogP5.59
Rot. Bonds1

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

2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride (PubChem CID 173336628) has the molecular formula C19H18Cl2N2S and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride
PubChem CID173336628
Molecular FormulaC19H18Cl2N2S
Molecular Weight377.34 g/mol
Exact Mass376.06
IUPAC Name2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride
SMILESCN1C(Cl)=CC(=CC2Sc3ccccc3N2C)c2ccccc21.Cl
InChIInChI=1S/C19H17ClN2S.ClH/c1-21-15-8-4-3-7-14(15)13(11-18(21)20)12-19-22(2)16-9-5-6-10-17(16)23-19;/h3-12,19H,1-2H3;1H
InChIKeyWKGJEINXDBOWEZ-UHFFFAOYSA-N
XLogP5.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride (CID 173336628) is 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride is CN1C(Cl)=CC(=CC2Sc3ccccc3N2C)c2ccccc21.Cl.
What is the InChIKey of 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride?
The InChIKey is WKGJEINXDBOWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S.ClH/c1-21-15-8-4-3-7-14(15)13(11-18(21)20)12-19-22(2)16-9-5-6-10-17(16)23-19;/h3-12,19H,1-2H3;1H.
What are the key properties of 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride?
2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride has a molecular weight of 377.34 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 173336628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).