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

C21H29FN4O3S3 — CID 158443671

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

N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane (PubChem CID 158443671) has the molecular formula C21H29FN4O3S3 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane.

Molecular Properties

• Compound Name: N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
• PubChem CID: 158443671
• Molecular Formula: C21H29FN4O3S3
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
• SMILES: CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1nc(C(C)(C)O)cs1.S
• InChI: InChI=1S/C21H27FN4O3S2.H2S/c1-11(2)14-7-13(9-23)19(22)18(12(3)4)15(14)8-17(27)26-31(24,29)20-25-16(10-30-20)21(5,6)28;/h7,10-12,28H,8H2,1-6H3,(H2,24,26,27,29);1H2
• InChIKey: HDCXMWYCIJSUNQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 129.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane (CID 158443671) is N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane.

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

The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane is CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1nc(C(C)(C)O)cs1.S.

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

The InChIKey is HDCXMWYCIJSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S2.H2S/c1-11(2)14-7-13(9-23)19(22)18(12(3)4)15(14)8-17(27)26-31(24,29)20-25-16(10-30-20)21(5,6)28;/h7,10-12,28H,8H2,1-6H3,(H2,24,26,27,29);1H2.

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

N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane has a molecular weight of 500.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane is sourced from PubChem (CID 158443671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).