N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide

C21H28F3N3O4S2 — CID 153389594

About N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 153389594) has the molecular formula C21H28F3N3O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 153389594
• Molecular Formula: C21H28F3N3O4S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F
• InChI: InChI=1S/C21H28F3N3O4S2/c1-10(2)13-7-12(31-20(23)24)8-14(11(3)4)15(13)9-16(28)27-33(25,30)18-17(22)26-19(32-18)21(5,6)29/h7-8,10-11,20,29H,9H2,1-6H3,(H2,25,27,28,30)
• InChIKey: QTSNZFWABCZRKH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (CID 153389594) is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F.

What is the InChIKey of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is QTSNZFWABCZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4S2/c1-10(2)13-7-12(31-20(23)24)8-14(11(3)4)15(13)9-16(28)27-33(25,30)18-17(22)26-19(32-18)21(5,6)29/h7-8,10-11,20,29H,9H2,1-6H3,(H2,25,27,28,30).

What are the key properties of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 153389594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).