hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium

C20H25N2O2S+ — CID 88832445

IUPAChydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium
SMILESCCC[N+](O)(CCC)C(=O)Cc1csc2cc(-c3ccccc3)cn12
InChIInChI=1S/C20H25N2O2S/c1-3-10-22(24,11-4-2)20(23)13-18-15-25-19-12-17(14-21(18)19)16-8-6-5-7-9-16/h5-9,12,14-15,24H,3-4,10-11,13H2,1-2H3/q+1
InChIKeyXMYIJVHBJJGONZ-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.76
Rot. Bonds7

About hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium

hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium (PubChem CID 88832445) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium.

Molecular Properties

Compound Namehydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium
PubChem CID88832445
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Namehydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium
SMILESCCC[N+](O)(CCC)C(=O)Cc1csc2cc(-c3ccccc3)cn12
InChIInChI=1S/C20H25N2O2S/c1-3-10-22(24,11-4-2)20(23)13-18-15-25-19-12-17(14-21(18)19)16-8-6-5-7-9-16/h5-9,12,14-15,24H,3-4,10-11,13H2,1-2H3/q+1
InChIKeyXMYIJVHBJJGONZ-UHFFFAOYSA-N
XLogP4.76
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium?
The IUPAC name of hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium (CID 88832445) is hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium.
What is the SMILES notation for hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium?
The canonical SMILES for hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium is CCC[N+](O)(CCC)C(=O)Cc1csc2cc(-c3ccccc3)cn12.
What is the InChIKey of hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium?
The InChIKey is XMYIJVHBJJGONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2S/c1-3-10-22(24,11-4-2)20(23)13-18-15-25-19-12-17(14-21(18)19)16-8-6-5-7-9-16/h5-9,12,14-15,24H,3-4,10-11,13H2,1-2H3/q+1.
What are the key properties of hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium?
hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium has a molecular weight of 357.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(6-phenylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetyl]-dipropylazanium is sourced from PubChem (CID 88832445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).