(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

C23H22N3OS2+ — CID 11966420

IUPAC(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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC=C
InChIInChI=1S/C23H22N3OS2/c1-4-13-25-15-9-8-10-17(25)16-20-26(14-5-2)22(27)21(29-20)23-24(3)18-11-6-7-12-19(18)28-23/h4-12,15-16H,1-2,13-14H2,3H3/q+1/b23-21+
InChIKeyKQZIYICBLMKCEH-XTQSDGFTSA-N
MW420.58 g/mol
LogP2.71
Rot. Bonds5

About (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

(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 (PubChem CID 11966420) has the molecular formula C23H22N3OS2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11966420
Molecular FormulaC23H22N3OS2+
Molecular Weight420.58 g/mol
Exact Mass420.12
IUPAC Name(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
SMILESC=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC=C
InChIInChI=1S/C23H22N3OS2/c1-4-13-25-15-9-8-10-17(25)16-20-26(14-5-2)22(27)21(29-20)23-24(3)18-11-6-7-12-19(18)28-23/h4-12,15-16H,1-2,13-14H2,3H3/q+1/b23-21+
InChIKeyKQZIYICBLMKCEH-XTQSDGFTSA-N
XLogP2.71
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 139940516
(2Z,5E)-3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 90440820
(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
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
(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489310
(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)-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
(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
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC=C.
What is the InChIKey of (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?
The InChIKey is KQZIYICBLMKCEH-XTQSDGFTSA-N. The full InChI is InChI=1S/C23H22N3OS2/c1-4-13-25-15-9-8-10-17(25)16-20-26(14-5-2)22(27)21(29-20)23-24(3)18-11-6-7-12-19(18)28-23/h4-12,15-16H,1-2,13-14H2,3H3/q+1/b23-21+.
What are the key properties of (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?
(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 has a molecular weight of 420.58 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).