3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

C25H28Cl2N2O6S4 — CID 135970887

About 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 135970887) has the molecular formula C25H28Cl2N2O6S4 and a molecular weight of 651.68 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 135970887
• Molecular Formula: C25H28Cl2N2O6S4
• Molecular Weight: 651.68 g/mol
• Exact Mass: 650.02
• IUPAC Name: 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC/C(C=C1SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C25H28Cl2N2O6S4/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16,20,22H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35)
• InChIKey: QIROZQAMKBQYNV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 135970887) is 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC/C(C=C1SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is QIROZQAMKBQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6S4/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16,20,22H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35).

What are the key properties of 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 651.68 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 135970887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).