2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol

C27H24IN2O3S+ — CID 70277685

IUPAC2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol
SMILESCOc1cc2c(cc1OC)N(CC(O)I)C(=Cc1cc[n+](-c3ccccc3)c3ccccc13)S2
InChIInChI=1S/C27H24IN2O3S/c1-32-23-15-22-25(16-24(23)33-2)34-27(30(22)17-26(28)31)14-18-12-13-29(19-8-4-3-5-9-19)21-11-7-6-10-20(18)21/h3-16,26,31H,17H2,1-2H3/q+1
InChIKeyDUWAYLNAMUBYEH-UHFFFAOYSA-N
MW583.47 g/mol
LogP5.80
Rot. Bonds6

About 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol

2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol (PubChem CID 70277685) has the molecular formula C27H24IN2O3S+ and a molecular weight of 583.47 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol.

Molecular Properties

Compound Name2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol
PubChem CID70277685
Molecular FormulaC27H24IN2O3S+
Molecular Weight583.47 g/mol
Exact Mass583.05
IUPAC Name2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol
SMILESCOc1cc2c(cc1OC)N(CC(O)I)C(=Cc1cc[n+](-c3ccccc3)c3ccccc13)S2
InChIInChI=1S/C27H24IN2O3S/c1-32-23-15-22-25(16-24(23)33-2)34-27(30(22)17-26(28)31)14-18-12-13-29(19-8-4-3-5-9-19)21-11-7-6-10-20(18)21/h3-16,26,31H,17H2,1-2H3/q+1
InChIKeyDUWAYLNAMUBYEH-UHFFFAOYSA-N
XLogP5.80
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?
The IUPAC name of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol (CID 70277685) is 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol.
What is the SMILES notation for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?
The canonical SMILES for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol is COc1cc2c(cc1OC)N(CC(O)I)C(=Cc1cc[n+](-c3ccccc3)c3ccccc13)S2.
What is the InChIKey of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?
The InChIKey is DUWAYLNAMUBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IN2O3S/c1-32-23-15-22-25(16-24(23)33-2)34-27(30(22)17-26(28)31)14-18-12-13-29(19-8-4-3-5-9-19)21-11-7-6-10-20(18)21/h3-16,26,31H,17H2,1-2H3/q+1.
What are the key properties of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?
2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol has a molecular weight of 583.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol is sourced from PubChem (CID 70277685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).