methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide

C20H18IN3OS2 — CID 11799754

IUPACmethyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide
SMILESCS/C(=N\C(=O)c1ccccc1)N1CC[n+]2c(-c3ccccc3)csc21.[I-]
InChIInChI=1S/C20H18N3OS2.HI/c1-25-19(21-18(24)16-10-6-3-7-11-16)23-13-12-22-17(14-26-20(22)23)15-8-4-2-5-9-15;/h2-11,14H,12-13H2,1H3;1H/q+1;/p-1/b21-19-;
InChIKeyKSGLNTSSEFVTRN-WQGAEACMSA-M
MW507.42 g/mol
LogP1.09
Rot. Bonds2

About methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide

methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide (PubChem CID 11799754) has the molecular formula C20H18IN3OS2 and a molecular weight of 507.42 g/mol. Its IUPAC name is methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide.

Molecular Properties

Compound Namemethyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide
PubChem CID11799754
Molecular FormulaC20H18IN3OS2
Molecular Weight507.42 g/mol
Exact Mass506.99
IUPAC Namemethyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide
SMILESCS/C(=N\C(=O)c1ccccc1)N1CC[n+]2c(-c3ccccc3)csc21.[I-]
InChIInChI=1S/C20H18N3OS2.HI/c1-25-19(21-18(24)16-10-6-3-7-11-16)23-13-12-22-17(14-26-20(22)23)15-8-4-2-5-9-15;/h2-11,14H,12-13H2,1H3;1H/q+1;/p-1/b21-19-;
InChIKeyKSGLNTSSEFVTRN-WQGAEACMSA-M
XLogP1.09
TPSA36.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide?
The IUPAC name of methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide (CID 11799754) is methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide.
What is the SMILES notation for methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide?
The canonical SMILES for methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide is CS/C(=N\C(=O)c1ccccc1)N1CC[n+]2c(-c3ccccc3)csc21.[I-].
What is the InChIKey of methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide?
The InChIKey is KSGLNTSSEFVTRN-WQGAEACMSA-M. The full InChI is InChI=1S/C20H18N3OS2.HI/c1-25-19(21-18(24)16-10-6-3-7-11-16)23-13-12-22-17(14-26-20(22)23)15-8-4-2-5-9-15;/h2-11,14H,12-13H2,1H3;1H/q+1;/p-1/b21-19-;.
What are the key properties of methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide?
methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide has a molecular weight of 507.42 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-carboximidothioate iodide is sourced from PubChem (CID 11799754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).