(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one

C22H22N3OS+ — CID 10370255

IUPAC(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\C=Cc3ccccc3N2C)s/c1=C/c1cccc[n+]1C
InChIInChI=1S/C22H22N3OS/c1-4-25-20(15-17-10-7-8-14-23(17)2)27-21(22(25)26)19-13-12-16-9-5-6-11-18(16)24(19)3/h5-15H,4H2,1-3H3/q+1/b21-19-
InChIKeyCXWHEFACRSFVFH-VZCXRCSSSA-N
MW376.51 g/mol
LogP1.85
Rot. Bonds2

About (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one

(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 10370255) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID10370255
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\C=Cc3ccccc3N2C)s/c1=C/c1cccc[n+]1C
InChIInChI=1S/C22H22N3OS/c1-4-25-20(15-17-10-7-8-14-23(17)2)27-21(22(25)26)19-13-12-16-9-5-6-11-18(16)24(19)3/h5-15H,4H2,1-3H3/q+1/b21-19-
InChIKeyCXWHEFACRSFVFH-VZCXRCSSSA-N
XLogP1.85
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
CID 118642606
(2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 11577831
(2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 23110784
(5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3037934
methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 90385393
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 58752160
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 24766418
(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
CID 11847498
(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 162649109

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one (CID 10370255) is (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\C=Cc3ccccc3N2C)s/c1=C/c1cccc[n+]1C.
What is the InChIKey of (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is CXWHEFACRSFVFH-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H22N3OS/c1-4-25-20(15-17-10-7-8-14-23(17)2)27-21(22(25)26)19-13-12-16-9-5-6-11-18(16)24(19)3/h5-15H,4H2,1-3H3/q+1/b21-19-.
What are the key properties of (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 376.51 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 10370255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).