2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde

C23H35F2N3O3S2 — CID 153389714

IUPAC2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde
SMILESC/N=S(\N)c1sc(C(C)(C)O)nc1C.CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC=O
InChIInChI=1S/C15H20F2O2.C8H15N3OS2/c1-9(2)13-7-11(19-15(16)17)8-14(10(3)4)12(13)5-6-18;1-5-6(14(9)10-4)13-7(11-5)8(2,3)12/h6-10,15H,5H2,1-4H3;12H,1-4H3,(H2,9,10)
InChIKeyUHJKENBKMNYIPK-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.62
Rot. Bonds8

About 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde

2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde (PubChem CID 153389714) has the molecular formula C23H35F2N3O3S2 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde
PubChem CID153389714
Molecular FormulaC23H35F2N3O3S2
Molecular Weight503.68 g/mol
Exact Mass503.21
IUPAC Name2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde
SMILESC/N=S(\N)c1sc(C(C)(C)O)nc1C.CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC=O
InChIInChI=1S/C15H20F2O2.C8H15N3OS2/c1-9(2)13-7-11(19-15(16)17)8-14(10(3)4)12(13)5-6-18;1-5-6(14(9)10-4)13-7(11-5)8(2,3)12/h6-10,15H,5H2,1-4H3;12H,1-4H3,(H2,9,10)
InChIKeyUHJKENBKMNYIPK-UHFFFAOYSA-N
XLogP5.62
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
CID 166664924
2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetaldehyde
CID 153389663
(1Z)-1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-λ4-sulfanylidene]-3-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]urea
CID 137453299
N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 159393020
2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde
CID 153389676
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146610605
4-(difluoromethoxy)-2,6-di(propan-2-yl)benzamide
CID 151521559
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146515065
N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
CID 159165921
1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea
CID 166894618
4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120

Frequently Asked Questions

What is the IUPAC name of 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde?
The IUPAC name of 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde (CID 153389714) is 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde?
The canonical SMILES for 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde is C/N=S(\N)c1sc(C(C)(C)O)nc1C.CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC=O.
What is the InChIKey of 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde?
The InChIKey is UHJKENBKMNYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2.C8H15N3OS2/c1-9(2)13-7-11(19-15(16)17)8-14(10(3)4)12(13)5-6-18;1-5-6(14(9)10-4)13-7(11-5)8(2,3)12/h6-10,15H,5H2,1-4H3;12H,1-4H3,(H2,9,10).
What are the key properties of 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde?
2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde has a molecular weight of 503.68 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde is sourced from PubChem (CID 153389714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).