(2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide

C21H22BrN3O2S2 — CID 10885493

About (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide

(2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide (PubChem CID 10885493) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide
• PubChem CID: 10885493
• Molecular Formula: C21H22BrN3O2S2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 491.03
• IUPAC Name: (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide
• SMILES: CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCO.[Br-]
• InChI: InChI=1S/C21H22N3O2S2.BrH/c1-3-24-18(14-15-8-6-7-11-23(15)12-13-25)28-19(20(24)26)21-22(2)16-9-4-5-10-17(16)27-21;/h4-11,14,25H,3,12-13H2,1-2H3;1H/q+1;/p-1/b21-19+
• InChIKey: NMEWQFDZWCUGND-UXJRWBAGSA-M
• XLogP: -1.65
• TPSA: 49.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide?

The IUPAC name of (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide (CID 10885493) is (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide.

What is the SMILES notation for (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide?

The canonical SMILES for (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCO.[Br-].

What is the InChIKey of (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide?

The InChIKey is NMEWQFDZWCUGND-UXJRWBAGSA-M. The full InChI is InChI=1S/C21H22N3O2S2.BrH/c1-3-24-18(14-15-8-6-7-11-23(15)12-13-25)28-19(20(24)26)21-22(2)16-9-4-5-10-17(16)27-21;/h4-11,14,25H,3,12-13H2,1-2H3;1H/q+1;/p-1/b21-19+;.

What are the key properties of (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide?

(2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide has a molecular weight of 492.46 g/mol, XLogP of -1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-2-[[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one bromide is sourced from PubChem (CID 10885493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).