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

C25H22Cl2N2O4S2 — CID 11967990

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

3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate (PubChem CID 11967990) has the molecular formula C25H22Cl2N2O4S2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 11967990
• Molecular Formula: C25H22Cl2N2O4S2
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.04
• IUPAC Name: 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCC(=C/c1sc2ccc(Cl)cc2[n+]1CCC(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CCC(=O)[O-]
• InChI: InChI=1S/C25H22Cl2N2O4S2/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)
• InChIKey: DQSWTRXLMLPWPV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate (CID 11967990) is 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate.

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

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

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

The InChIKey is DQSWTRXLMLPWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S2/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).

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

3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 549.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 11967990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).