N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C21H20F2N2OS2 — CID 140615414

IUPACN-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C21H20F2N2OS2/c1-21(2,3)28(26)24-13-18-19(11-14-7-5-4-6-8-14)27-20(25-18)16-12-15(22)9-10-17(16)23/h4-10,12-13H,11H2,1-3H3
InChIKeyQZCJBJNJMJVIJE-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.56
Rot. Bonds5

About N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide

N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 140615414) has the molecular formula C21H20F2N2OS2 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID140615414
Molecular FormulaC21H20F2N2OS2
Molecular Weight418.53 g/mol
Exact Mass418.10
IUPAC NameN-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C21H20F2N2OS2/c1-21(2,3)28(26)24-13-18-19(11-14-7-5-4-6-8-14)27-20(25-18)16-12-15(22)9-10-17(16)23/h4-10,12-13H,11H2,1-3H3
InChIKeyQZCJBJNJMJVIJE-UHFFFAOYSA-N
XLogP5.56
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 140615414) is N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1.
What is the InChIKey of N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is QZCJBJNJMJVIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS2/c1-21(2,3)28(26)24-13-18-19(11-14-7-5-4-6-8-14)27-20(25-18)16-12-15(22)9-10-17(16)23/h4-10,12-13H,11H2,1-3H3.
What are the key properties of N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 418.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 140615414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).