N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide

C20H25ClFN3O3S2 — CID 137459238

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

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (PubChem CID 137459238) has the molecular formula C20H25ClFN3O3S2 and a molecular weight of 474.02 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
• PubChem CID: 137459238
• Molecular Formula: C20H25ClFN3O3S2
• Molecular Weight: 474.02 g/mol
• Exact Mass: 473.10
• IUPAC Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1c(F)c(Cl)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C20H25ClFN3O3S2/c1-10(2)17-13(12(11-5-6-11)7-14(21)18(17)22)8-15(26)25-30(23,28)16-9-24-19(29-16)20(3,4)27/h7,9-11,27H,5-6,8H2,1-4H3,(H2,23,25,26,28)
• InChIKey: KLDQFYHYZUJNQR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (CID 137459238) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is CC(C)c1c(F)c(Cl)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.

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

The InChIKey is KLDQFYHYZUJNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S2/c1-10(2)17-13(12(11-5-6-11)7-14(21)18(17)22)8-15(26)25-30(23,28)16-9-24-19(29-16)20(3,4)27/h7,9-11,27H,5-6,8H2,1-4H3,(H2,23,25,26,28).

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

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide has a molecular weight of 474.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).