2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide

C18H20IN3OS — CID 173034626

IUPAC2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide
SMILESCN1c2ccccc2SC1(/C=C/c1ccc(N)cc1)C(=O)CN.I
InChIInChI=1S/C18H19N3OS.HI/c1-21-15-4-2-3-5-16(15)23-18(21,17(22)12-19)11-10-13-6-8-14(20)9-7-13;/h2-11H,12,19-20H2,1H3;1H/b11-10+;
InChIKeyDDMGIYYQIDIDSF-ASTDGNLGSA-N
MW453.35 g/mol
LogP3.37
Rot. Bonds4

About 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide

2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide (PubChem CID 173034626) has the molecular formula C18H20IN3OS and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide.

Molecular Properties

Compound Name2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide
PubChem CID173034626
Molecular FormulaC18H20IN3OS
Molecular Weight453.35 g/mol
Exact Mass453.04
IUPAC Name2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide
SMILESCN1c2ccccc2SC1(/C=C/c1ccc(N)cc1)C(=O)CN.I
InChIInChI=1S/C18H19N3OS.HI/c1-21-15-4-2-3-5-16(15)23-18(21,17(22)12-19)11-10-13-6-8-14(20)9-7-13;/h2-11H,12,19-20H2,1H3;1H/b11-10+;
InChIKeyDDMGIYYQIDIDSF-ASTDGNLGSA-N
XLogP3.37
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide?
The IUPAC name of 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide (CID 173034626) is 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide.
What is the SMILES notation for 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide?
The canonical SMILES for 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide is CN1c2ccccc2SC1(/C=C/c1ccc(N)cc1)C(=O)CN.I.
What is the InChIKey of 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide?
The InChIKey is DDMGIYYQIDIDSF-ASTDGNLGSA-N. The full InChI is InChI=1S/C18H19N3OS.HI/c1-21-15-4-2-3-5-16(15)23-18(21,17(22)12-19)11-10-13-6-8-14(20)9-7-13;/h2-11H,12,19-20H2,1H3;1H/b11-10+;.
What are the key properties of 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide?
2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[(E)-2-(4-aminophenyl)ethenyl]-3-methyl-1,3-benzothiazol-2-yl]ethanone;hydroiodide is sourced from PubChem (CID 173034626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).