(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C25H27N3O4S2 — CID 11092278

IUPAC(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H20N3OS.C7H8O3S/c1-4-21-16(13-14-9-5-7-11-19(14)2)23-17(18(21)22)15-10-6-8-12-20(15)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15-;
InChIKeyWSWKKZRFLQWCOQ-NYDCQJDFSA-M
MW497.64 g/mol
LogP1.61
Rot. Bonds3

About (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 11092278) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID11092278
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H20N3OS.C7H8O3S/c1-4-21-16(13-14-9-5-7-11-19(14)2)23-17(18(21)22)15-10-6-8-12-20(15)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15-;
InChIKeyWSWKKZRFLQWCOQ-NYDCQJDFSA-M
XLogP1.61
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 11092278) is (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is WSWKKZRFLQWCOQ-NYDCQJDFSA-M. The full InChI is InChI=1S/C18H20N3OS.C7H8O3S/c1-4-21-16(13-14-9-5-7-11-19(14)2)23-17(18(21)22)15-10-6-8-12-20(15)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15-;.
What are the key properties of (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 497.64 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 11092278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).