(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide

C23H25IN2OS — CID 134101003

IUPAC(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(OC(C)C)cccc21.[I-]
InChIInChI=1S/C23H25N2OS.HI/c1-5-25-20-11-8-12-21(26-16(2)3)23(20)27-22(25)15-17-13-14-24(4)19-10-7-6-9-18(17)19;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyALQMRTHLKPHVEG-UHFFFAOYSA-M
MW504.44 g/mol
LogP2.39
Rot. Bonds4

About (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide (PubChem CID 134101003) has the molecular formula C23H25IN2OS and a molecular weight of 504.44 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
PubChem CID134101003
Molecular FormulaC23H25IN2OS
Molecular Weight504.44 g/mol
Exact Mass504.07
IUPAC Name(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(OC(C)C)cccc21.[I-]
InChIInChI=1S/C23H25N2OS.HI/c1-5-25-20-11-8-12-21(26-16(2)3)23(20)27-22(25)15-17-13-14-24(4)19-10-7-6-9-18(17)19;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyALQMRTHLKPHVEG-UHFFFAOYSA-M
XLogP2.39
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide (CID 134101003) is (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide is CCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(OC(C)C)cccc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide?
The InChIKey is ALQMRTHLKPHVEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2OS.HI/c1-5-25-20-11-8-12-21(26-16(2)3)23(20)27-22(25)15-17-13-14-24(4)19-10-7-6-9-18(17)19;/h6-16H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide has a molecular weight of 504.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide is sourced from PubChem (CID 134101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).