3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid

C25H22N3O3S2+ — CID 58321832

About 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid

3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 58321832) has the molecular formula C25H22N3O3S2+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid
• PubChem CID: 58321832
• Molecular Formula: C25H22N3O3S2+
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.11
• IUPAC Name: 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid
• SMILES: N#CC(=C\C=C1/Sc2ccccc2N1CCC(=O)O)/C=C/c1sc2ccccc2[n+]1CCO
• InChI: InChI=1S/C25H21N3O3S2/c26-17-18(10-12-24-28(15-16-29)20-6-2-4-8-22(20)33-24)9-11-23-27(14-13-25(30)31)19-5-1-3-7-21(19)32-23/h1-12,29H,13-16H2/p+1
• InChIKey: MCAMJXHESIKSCZ-UHFFFAOYSA-O
• XLogP: 4.57
• TPSA: 88.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid (CID 58321832) is 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid is N#CC(=C\C=C1/Sc2ccccc2N1CCC(=O)O)/C=C/c1sc2ccccc2[n+]1CCO.

What is the InChIKey of 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The InChIKey is MCAMJXHESIKSCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N3O3S2/c26-17-18(10-12-24-28(15-16-29)20-6-2-4-8-22(20)33-24)9-11-23-27(14-13-25(30)31)19-5-1-3-7-21(19)32-23/h1-12,29H,13-16H2/p+1.

What are the key properties of 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid?

3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 476.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2Z,4E)-3-cyano-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 58321832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).