(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide

C19H17BrN2OS2 — CID 10670415

IUPAC(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide
SMILESCC[n+]1c(/C=C2\SCC(=O)N2c2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C19H17N2OS2.BrH/c1-2-20-15-10-6-7-11-16(15)24-18(20)12-19-21(17(22)13-23-19)14-8-4-3-5-9-14;/h3-12H,2,13H2,1H3;1H/q+1;/p-1
InChIKeyZKQNEOZOLREQRI-UHFFFAOYSA-M
MW433.40 g/mol
LogP1.29
Rot. Bonds3

About (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide

(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide (PubChem CID 10670415) has the molecular formula C19H17BrN2OS2 and a molecular weight of 433.40 g/mol. Its IUPAC name is (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide.

Molecular Properties

Compound Name(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide
PubChem CID10670415
Molecular FormulaC19H17BrN2OS2
Molecular Weight433.40 g/mol
Exact Mass432.00
IUPAC Name(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide
SMILESCC[n+]1c(/C=C2\SCC(=O)N2c2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C19H17N2OS2.BrH/c1-2-20-15-10-6-7-11-16(15)24-18(20)12-19-21(17(22)13-23-19)14-8-4-3-5-9-14;/h3-12H,2,13H2,1H3;1H/q+1;/p-1
InChIKeyZKQNEOZOLREQRI-UHFFFAOYSA-M
XLogP1.29
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide?
The IUPAC name of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide (CID 10670415) is (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide.
What is the SMILES notation for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide?
The canonical SMILES for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide is CC[n+]1c(/C=C2\SCC(=O)N2c2ccccc2)sc2ccccc21.[Br-].
What is the InChIKey of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide?
The InChIKey is ZKQNEOZOLREQRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2OS2.BrH/c1-2-20-15-10-6-7-11-16(15)24-18(20)12-19-21(17(22)13-23-19)14-8-4-3-5-9-14;/h3-12H,2,13H2,1H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide?
(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide has a molecular weight of 433.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide is sourced from PubChem (CID 10670415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).