2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide

C19H18BrCl2N3O2S2 — CID 161439194

About 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide

2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide (PubChem CID 161439194) has the molecular formula C19H18BrCl2N3O2S2 and a molecular weight of 535.32 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide.

Molecular Properties

• Compound Name: 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide
• PubChem CID: 161439194
• Molecular Formula: C19H18BrCl2N3O2S2
• Molecular Weight: 535.32 g/mol
• Exact Mass: 532.94
• IUPAC Name: 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide
• SMILES: CCn1c(C=C2Sc3cc(Cl)c(Cl)cc3N2CC(=O)O)[n+](CC)c2sccc21.[Br-]
• InChI: InChI=1S/C19H17Cl2N3O2S2.BrH/c1-3-22-13-5-6-27-19(13)23(4-2)16(22)9-17-24(10-18(25)26)14-7-11(20)12(21)8-15(14)28-17;/h5-9H,3-4,10H2,1-2H3;1H
• InChIKey: AOLKBNNAYAMTIB-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 49.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.32
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide?

The IUPAC name of 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide (CID 161439194) is 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide.

What is the SMILES notation for 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide?

The canonical SMILES for 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide is CCn1c(C=C2Sc3cc(Cl)c(Cl)cc3N2CC(=O)O)[n+](CC)c2sccc21.[Br-].

What is the InChIKey of 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide?

The InChIKey is AOLKBNNAYAMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2.BrH/c1-3-22-13-5-6-27-19(13)23(4-2)16(22)9-17-24(10-18(25)26)14-7-11(20)12(21)8-15(14)28-17;/h5-9H,3-4,10H2,1-2H3;1H.

What are the key properties of 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide?

2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide has a molecular weight of 535.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-dichloro-2-[(1,3-diethylthieno[2,3-d]imidazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide is sourced from PubChem (CID 161439194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).