3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide

C25H23Cl2IN2O4S2 — CID 25076593

About 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide

3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide (PubChem CID 25076593) has the molecular formula C25H23Cl2IN2O4S2 and a molecular weight of 677.41 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide
• PubChem CID: 25076593
• Molecular Formula: C25H23Cl2IN2O4S2
• Molecular Weight: 677.41 g/mol
• Exact Mass: 675.95
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCC(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCC(=O)O.[I-]
• InChI: InChI=1S/C25H22Cl2N2O4S2.HI/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23;/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33);1H
• InChIKey: XYDDQSVVNIJPCO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.41
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide (CID 25076593) is 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCC(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CCC(=O)O.[I-].

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide?

The InChIKey is XYDDQSVVNIJPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S2.HI/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23;/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33);1H.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide?

3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide has a molecular weight of 677.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide is sourced from PubChem (CID 25076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).