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

C32H31N3O5S4 — CID 135593957

IUPAC4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
SMILESCN1/C(=c2/s/c(=C\c3sc4ccccc4[n+]3C)n(CC3CCCO3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H24N3O2S3.C7H8O3S/c1-26-17-9-3-5-11-19(17)31-21(26)14-22-28(15-16-8-7-13-30-16)24(29)23(33-22)25-27(2)18-10-4-6-12-20(18)32-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-12,14,16H,7-8,13,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23-;
InChIKeyQSPXLLDYHCZECS-ADYMNVQMSA-M
MW665.88 g/mol
LogP4.16
Rot. Bonds4

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

4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 135593957) has the molecular formula C32H31N3O5S4 and a molecular weight of 665.88 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID135593957
Molecular FormulaC32H31N3O5S4
Molecular Weight665.88 g/mol
Exact Mass665.11
IUPAC Name4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
SMILESCN1/C(=c2/s/c(=C\c3sc4ccccc4[n+]3C)n(CC3CCCO3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H24N3O2S3.C7H8O3S/c1-26-17-9-3-5-11-19(17)31-21(26)14-22-28(15-16-8-7-13-30-16)24(29)23(33-22)25-27(2)18-10-4-6-12-20(18)32-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-12,14,16H,7-8,13,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23-;
InChIKeyQSPXLLDYHCZECS-ADYMNVQMSA-M
XLogP4.16
TPSA95.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 85155753
(2E,5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801661
(5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3073214
(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one
CID 135514511
(2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135458056
(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 59037721
(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
CID 59037693
(2E,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 162657450
(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
methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 90385408
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
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

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 135593957) is 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one is CN1/C(=c2/s/c(=C\c3sc4ccccc4[n+]3C)n(CC3CCCO3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is QSPXLLDYHCZECS-ADYMNVQMSA-M. The full InChI is InChI=1S/C25H24N3O2S3.C7H8O3S/c1-26-17-9-3-5-11-19(17)31-21(26)14-22-28(15-16-8-7-13-30-16)24(29)23(33-22)25-27(2)18-10-4-6-12-20(18)32-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-12,14,16H,7-8,13,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23-;.
What are the key properties of 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one?
4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 665.88 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).