3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid

C25H29Cl2N2O6S4+ — CID 135963020

About 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid

3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid (PubChem CID 135963020) has the molecular formula C25H29Cl2N2O6S4+ and a molecular weight of 652.69 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid
• PubChem CID: 135963020
• Molecular Formula: C25H29Cl2N2O6S4+
• Molecular Weight: 652.69 g/mol
• Exact Mass: 651.03
• IUPAC Name: 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid
• SMILES: CCC(=C/c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)/C=C1/SC2C=CC(Cl)=CC2N1CCCS(=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)/p+1
• InChIKey: QIROZQAMKBQYNV-UHFFFAOYSA-O
• XLogP: 5.51
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid?

The IUPAC name of 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid (CID 135963020) is 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid.

What is the SMILES notation for 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid?

The canonical SMILES for 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid is CCC(=C/c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)/C=C1/SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid?

The InChIKey is QIROZQAMKBQYNV-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid?

3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid has a molecular weight of 652.69 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-chloro-2-[(2Z)-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-sulfonic acid is sourced from PubChem (CID 135963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).