(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole

C22H23N2OS+ — CID 44568846

IUPAC(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole
SMILESCC[n+]1cc(/C=C2\SC=CN2C)c(C)c2cc(OC)c3ccccc3c21
InChIInChI=1S/C22H23N2OS/c1-5-24-14-16(12-21-23(3)10-11-26-21)15(2)19-13-20(25-4)17-8-6-7-9-18(17)22(19)24/h6-14H,5H2,1-4H3/q+1/b21-12-
InChIKeyXQCWEZQINGVEGY-MTJSOVHGSA-N
MW363.51 g/mol
LogP5.07
Rot. Bonds3

About (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole

(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole (PubChem CID 44568846) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole.

Molecular Properties

Compound Name(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole
PubChem CID44568846
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole
SMILESCC[n+]1cc(/C=C2\SC=CN2C)c(C)c2cc(OC)c3ccccc3c21
InChIInChI=1S/C22H23N2OS/c1-5-24-14-16(12-21-23(3)10-11-26-21)15(2)19-13-20(25-4)17-8-6-7-9-18(17)22(19)24/h6-14H,5H2,1-4H3/q+1/b21-12-
InChIKeyXQCWEZQINGVEGY-MTJSOVHGSA-N
XLogP5.07
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole?
The IUPAC name of (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole (CID 44568846) is (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole.
What is the SMILES notation for (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole?
The canonical SMILES for (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole is CC[n+]1cc(/C=C2\SC=CN2C)c(C)c2cc(OC)c3ccccc3c21.
What is the InChIKey of (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole?
The InChIKey is XQCWEZQINGVEGY-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H23N2OS/c1-5-24-14-16(12-21-23(3)10-11-26-21)15(2)19-13-20(25-4)17-8-6-7-9-18(17)22(19)24/h6-14H,5H2,1-4H3/q+1/b21-12-.
What are the key properties of (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole?
(2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole has a molecular weight of 363.51 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-ethyl-6-methoxy-4-methylbenzo[h]quinolin-1-ium-3-yl)methylidene]-3-methyl-1,3-thiazole is sourced from PubChem (CID 44568846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).