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

C32H29N3O4S3 — CID 10211144

IUPAC(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H22N3OS2.C7H8O3S/c1-26-14-12-18(13-15-26)16-22-28(17-19-8-4-3-5-9-19)24(29)23(31-22)25-27(2)20-10-6-7-11-21(20)30-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23+;
InChIKeyCRTFYGYOMATSPD-PHEASTCWSA-M
MW615.80 g/mol
LogP3.82
Rot. Bonds4

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

(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 10211144) has the molecular formula C32H29N3O4S3 and a molecular weight of 615.80 g/mol. Its IUPAC name is (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID10211144
Molecular FormulaC32H29N3O4S3
Molecular Weight615.80 g/mol
Exact Mass615.13
IUPAC Name(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H22N3OS2.C7H8O3S/c1-26-14-12-18(13-15-26)16-22-28(17-19-8-4-3-5-9-19)24(29)23(31-22)25-27(2)20-10-6-7-11-21(20)30-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23+;
InChIKeyCRTFYGYOMATSPD-PHEASTCWSA-M
XLogP3.82
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.80
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 10211144) is (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CN1/C(=c2\s/c(=C\c3cc[n+](C)cc3)n(Cc3ccccc3)c2=O)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is CRTFYGYOMATSPD-PHEASTCWSA-M. The full InChI is InChI=1S/C25H22N3OS2.C7H8O3S/c1-26-14-12-18(13-15-26)16-22-28(17-19-8-4-3-5-9-19)24(29)23(31-22)25-27(2)20-10-6-7-11-21(20)30-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b25-23+;.
What are the key properties of (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 615.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10211144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).