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

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

4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 11145954) has the molecular formula C26H25N3O4S3 and a molecular weight of 539.70 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name	4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID	11145954
Molecular Formula	C26H25N3O4S3
Molecular Weight	539.70 g/mol
Exact Mass	539.10
IUPAC Name	4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILES	CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(C)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChI	InChI=1S/C19H18N3OS2.C7H8O3S/c1-20-11-7-6-8-13(20)12-16-22(3)18(23)17(25-16)19-21(2)14-9-4-5-10-15(14)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b19-17+;
InChIKey	VEDMGXWHRLFEBF-ZJSKVYKZSA-M
XLogP	2.31
TPSA	86.32 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 11145954) is 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(C)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VEDMGXWHRLFEBF-ZJSKVYKZSA-M. The full InChI is InChI=1S/C19H18N3OS2.C7H8O3S/c1-20-11-7-6-8-13(20)12-16-22(3)18(23)17(25-16)19-21(2)14-9-4-5-10-15(14)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b19-17+;.

What are the key properties of 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 539.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11145954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).