6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]

C20H19ClFN3O3S2 — CID 153499758

IUPAC6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCCS(=O)(=O)N1CC2(C1)OCc1cc(C3=NSC(F)(c4ccc(Cl)nc4)C3)ccc12
InChIInChI=1S/C20H19ClFN3O3S2/c1-2-30(26,27)25-11-19(12-25)16-5-3-13(7-14(16)10-28-19)17-8-20(22,29-24-17)15-4-6-18(21)23-9-15/h3-7,9H,2,8,10-12H2,1H3
InChIKeyPREPVFSLDBQXRA-UHFFFAOYSA-N
MW467.98 g/mol
LogP3.79
Rot. Bonds4

About 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]

6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 153499758) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

Compound Name6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID153499758
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCCS(=O)(=O)N1CC2(C1)OCc1cc(C3=NSC(F)(c4ccc(Cl)nc4)C3)ccc12
InChIInChI=1S/C20H19ClFN3O3S2/c1-2-30(26,27)25-11-19(12-25)16-5-3-13(7-14(16)10-28-19)17-8-20(22,29-24-17)15-4-6-18(21)23-9-15/h3-7,9H,2,8,10-12H2,1H3
InChIKeyPREPVFSLDBQXRA-UHFFFAOYSA-N
XLogP3.79
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]?
The IUPAC name of 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine] (CID 153499758) is 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine].
What is the SMILES notation for 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]?
The canonical SMILES for 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine] is CCS(=O)(=O)N1CC2(C1)OCc1cc(C3=NSC(F)(c4ccc(Cl)nc4)C3)ccc12.
What is the InChIKey of 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is PREPVFSLDBQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c1-2-30(26,27)25-11-19(12-25)16-5-3-13(7-14(16)10-28-19)17-8-20(22,29-24-17)15-4-6-18(21)23-9-15/h3-7,9H,2,8,10-12H2,1H3.
What are the key properties of 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine]?
6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 467.98 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-chloro-3-pyridinyl)-5-fluoro-4H-1,2-thiazol-3-yl]-1'-ethylsulfonylspiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 153499758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).