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

C23H27N3O4S3 — CID 11813154

IUPAC(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H20N3OS2.C7H8O3S/c1-4-19-13(11-12-7-5-6-8-17(12)2)22-14(15(19)20)16-18(3)9-10-21-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11H,4,9-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b16-14+;
InChIKeyZMJYQHGHERUBRP-BACBYAOASA-M
MW505.69 g/mol
LogP1.23
Rot. Bonds3

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

(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 11813154) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID11813154
Molecular FormulaC23H27N3O4S3
Molecular Weight505.69 g/mol
Exact Mass505.12
IUPAC Name(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H20N3OS2.C7H8O3S/c1-4-19-13(11-12-7-5-6-8-17(12)2)22-14(15(19)20)16-18(3)9-10-21-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11H,4,9-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b16-14+;
InChIKeyZMJYQHGHERUBRP-BACBYAOASA-M
XLogP1.23
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 11813154) is (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is ZMJYQHGHERUBRP-BACBYAOASA-M. The full InChI is InChI=1S/C16H20N3OS2.C7H8O3S/c1-4-19-13(11-12-7-5-6-8-17(12)2)22-14(15(19)20)16-18(3)9-10-21-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11H,4,9-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b16-14+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 505.69 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 11813154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).