S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate

C23H20FN5OS2 — CID 143550878

About S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate

S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate (PubChem CID 143550878) has the molecular formula C23H20FN5OS2 and a molecular weight of 465.58 g/mol. Its IUPAC name is S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate.

Molecular Properties

• Compound Name: S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate
• PubChem CID: 143550878
• Molecular Formula: C23H20FN5OS2
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.11
• IUPAC Name: S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate
• SMILES: CCSC(=O)Nc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(C)nc2CC3)c(F)c1
• InChI: InChI=1S/C23H20FN5OS2/c1-3-31-23(30)27-15-6-9-19(17(24)11-15)29-21-16(7-8-18-22(21)32-13(2)26-18)20(28-29)14-5-4-10-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,30)
• InChIKey: HNHYXMIAWWGUQD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate?

The IUPAC name of S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate (CID 143550878) is S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate.

What is the SMILES notation for S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate?

The canonical SMILES for S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate is CCSC(=O)Nc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(C)nc2CC3)c(F)c1.

What is the InChIKey of S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate?

The InChIKey is HNHYXMIAWWGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS2/c1-3-31-23(30)27-15-6-9-19(17(24)11-15)29-21-16(7-8-18-22(21)32-13(2)26-18)20(28-29)14-5-4-10-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,30).

What are the key properties of S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate?

S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate has a molecular weight of 465.58 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamothioate is sourced from PubChem (CID 143550878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).