4-methylbenzenesulfonate;(2Z,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

C28H27N3O4S3 — CID 10281331

IUPAC4-methylbenzenesulfonate;(2Z,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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H20N3OS2.C7H8O3S/c1-4-11-24-18(14-15-9-12-22(2)13-10-15)27-19(20(24)25)21-23(3)16-7-5-6-8-17(16)26-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-10,12-14H,1,11H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b21-19+;
InChIKeyDJYVLDDEKJDMGH-UXJRWBAGSA-M
MW565.74 g/mol
LogP2.96
Rot. Bonds4

About 4-methylbenzenesulfonate;(2Z,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

4-methylbenzenesulfonate;(2Z,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 (PubChem CID 10281331) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2Z,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.

Molecular Properties

Compound Name4-methylbenzenesulfonate;(2Z,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
PubChem CID10281331
Molecular FormulaC28H27N3O4S3
Molecular Weight565.74 g/mol
Exact Mass565.12
IUPAC Name4-methylbenzenesulfonate;(2Z,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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H20N3OS2.C7H8O3S/c1-4-11-24-18(14-15-9-12-22(2)13-10-15)27-19(20(24)25)21-23(3)16-7-5-6-8-17(16)26-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-10,12-14H,1,11H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b21-19+;
InChIKeyDJYVLDDEKJDMGH-UXJRWBAGSA-M
XLogP2.96
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-methylbenzenesulfonate;(2Z,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?
The IUPAC name of 4-methylbenzenesulfonate;(2Z,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 10281331) is 4-methylbenzenesulfonate;(2Z,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.
What is the SMILES notation for 4-methylbenzenesulfonate;(2Z,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?
The canonical SMILES for 4-methylbenzenesulfonate;(2Z,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 is C=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;(2Z,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?
The InChIKey is DJYVLDDEKJDMGH-UXJRWBAGSA-M. The full InChI is InChI=1S/C21H20N3OS2.C7H8O3S/c1-4-11-24-18(14-15-9-12-22(2)13-10-15)27-19(20(24)25)21-23(3)16-7-5-6-8-17(16)26-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-10,12-14H,1,11H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b21-19+;.
What are the key properties of 4-methylbenzenesulfonate;(2Z,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?
4-methylbenzenesulfonate;(2Z,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 has a molecular weight of 565.74 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;(2Z,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 is sourced from PubChem (CID 10281331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).