3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide

C23H26N2O7S4 — CID 88668608

About 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide

3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide (PubChem CID 88668608) has the molecular formula C23H26N2O7S4 and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide.

Molecular Properties

• Compound Name: 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide
• PubChem CID: 88668608
• Molecular Formula: C23H26N2O7S4
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.06
• IUPAC Name: 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide
• SMILES: O=S(=O)(O)CCCc1cccc2sc(C=CC=C3Nc4ccccc4S3)[n+](CCCS(=O)(=O)O)c12.[OH-]
• InChI: InChI=1S/C23H24N2O6S4.H2O/c26-34(27,28)15-5-8-17-7-3-11-20-23(17)25(14-6-16-35(29,30)31)22(33-20)13-4-12-21-24-18-9-1-2-10-19(18)32-21;/h1-4,7,9-13H,5-6,8,14-16H2,(H2,26,27,28,29,30,31);1H2
• InChIKey: VVFJACNSMSGRPA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 154.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
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-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide?

The IUPAC name of 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide (CID 88668608) is 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide.

What is the SMILES notation for 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide?

The canonical SMILES for 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide is O=S(=O)(O)CCCc1cccc2sc(C=CC=C3Nc4ccccc4S3)[n+](CCCS(=O)(=O)O)c12.[OH-].

What is the InChIKey of 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide?

The InChIKey is VVFJACNSMSGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S4.H2O/c26-34(27,28)15-5-8-17-7-3-11-20-23(17)25(14-6-16-35(29,30)31)22(33-20)13-4-12-21-24-18-9-1-2-10-19(18)32-21;/h1-4,7,9-13H,5-6,8,14-16H2,(H2,26,27,28,29,30,31);1H2.

What are the key properties of 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide?

3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide has a molecular weight of 570.74 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide is sourced from PubChem (CID 88668608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).