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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Related Compounds

2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
CID 74409607
2-[(Z)-(2-methoxy-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole
CID 22864120
3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
CID 54317516
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium
CID 68848903
2-[[1-[[4-(bromomethyl)phenyl]methyl]quinolin-4-ylidene]methyl]-6-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzothiazole
CID 89184557
4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 175771585
4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 174784632
3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
CID 87189009
(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide
CID 170844409
(4-azido-2-nitrophenyl)-ethyl-[3-(ethylamino)propyl]-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-phenylquinolin-2-yl]azanium
CID 54188160
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
CID 126516811

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).