(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole

C25H29N2OS+ — CID 46499575

IUPAC(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
SMILESCCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CCC)Sc2ccc(OC)cc21
InChIInChI=1S/C25H29N2OS/c1-5-13-26-20(9-8-19-15-18(3)7-11-22(19)26)16-25-27(14-6-2)23-17-21(28-4)10-12-24(23)29-25/h7-12,15-17H,5-6,13-14H2,1-4H3/q+1
InChIKeyAIPWUINGUYKDCP-UHFFFAOYSA-N
MW405.59 g/mol
LogP6.18
Rot. Bonds6

About (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole

(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole (PubChem CID 46499575) has the molecular formula C25H29N2OS+ and a molecular weight of 405.59 g/mol. Its IUPAC name is (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
PubChem CID46499575
Molecular FormulaC25H29N2OS+
Molecular Weight405.59 g/mol
Exact Mass405.20
IUPAC Name(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
SMILESCCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CCC)Sc2ccc(OC)cc21
InChIInChI=1S/C25H29N2OS/c1-5-13-26-20(9-8-19-15-18(3)7-11-22(19)26)16-25-27(14-6-2)23-17-21(28-4)10-12-24(23)29-25/h7-12,15-17H,5-6,13-14H2,1-4H3/q+1
InChIKeyAIPWUINGUYKDCP-UHFFFAOYSA-N
XLogP6.18
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58601270
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 46500803
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
CID 3149295
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 89391791
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 45488287
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole?
The IUPAC name of (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole (CID 46499575) is (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole is CCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CCC)Sc2ccc(OC)cc21.
What is the InChIKey of (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole?
The InChIKey is AIPWUINGUYKDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2OS/c1-5-13-26-20(9-8-19-15-18(3)7-11-22(19)26)16-25-27(14-6-2)23-17-21(28-4)10-12-24(23)29-25/h7-12,15-17H,5-6,13-14H2,1-4H3/q+1.
What are the key properties of (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole?
(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole has a molecular weight of 405.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole is sourced from PubChem (CID 46499575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).