(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

C21H20N3OS2+ — CID 162657450

IUPAC(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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)cc1
InChIInChI=1S/C21H20N3OS2/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/h4-10,12-14H,1,11H2,2-3H3/q+1/b21-19+
InChIKeyVYSGVTNXZSJXLP-XUTLUUPISA-N
MW394.55 g/mol
LogP2.06
Rot. Bonds3

About (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

(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 (PubChem CID 162657450) has the molecular formula C21H20N3OS2+ and a molecular weight of 394.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162657450
Molecular FormulaC21H20N3OS2+
Molecular Weight394.55 g/mol
Exact Mass394.10
IUPAC Name(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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)cc1
InChIInChI=1S/C21H20N3OS2/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/h4-10,12-14H,1,11H2,2-3H3/q+1/b21-19+
InChIKeyVYSGVTNXZSJXLP-XUTLUUPISA-N
XLogP2.06
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 11966420
2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 85327821
2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
CID 85326239
(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 58752160
(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 162649109
5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 162659327
(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide
CID 162649108
(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093959
(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
(5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3037934
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1113237
(2Z,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5442395

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)cc1.
What is the InChIKey of (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?
The InChIKey is VYSGVTNXZSJXLP-XUTLUUPISA-N. The full InChI is InChI=1S/C21H20N3OS2/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/h4-10,12-14H,1,11H2,2-3H3/q+1/b21-19+.
What are the key properties of (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?
(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 has a molecular weight of 394.55 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162657450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).