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

C21H19ClF3N3OS2 — CID 145439205

IUPAC6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCCSN1CC2(C1)OCc1cc(C3=NSC(c4ccc(Cl)nc4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C21H19ClF3N3OS2/c1-2-30-28-11-19(12-28)16-5-3-13(7-14(16)10-29-19)17-8-20(31-27-17,21(23,24)25)15-4-6-18(22)26-9-15/h3-7,9H,2,8,10-12H2,1H3
InChIKeyMTPNJWGIQLFXQT-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.74
Rot. Bonds4

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

6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 145439205) has the molecular formula C21H19ClF3N3OS2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

Compound Name6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID145439205
Molecular FormulaC21H19ClF3N3OS2
Molecular Weight485.98 g/mol
Exact Mass485.06
IUPAC Name6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCCSN1CC2(C1)OCc1cc(C3=NSC(c4ccc(Cl)nc4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C21H19ClF3N3OS2/c1-2-30-28-11-19(12-28)16-5-3-13(7-14(16)10-29-19)17-8-20(31-27-17,21(23,24)25)15-4-6-18(22)26-9-15/h3-7,9H,2,8,10-12H2,1H3
InChIKeyMTPNJWGIQLFXQT-UHFFFAOYSA-N
XLogP5.74
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.74
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-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]?
The IUPAC name of 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine] (CID 145439205) is 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine].
What is the SMILES notation for 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]?
The canonical SMILES for 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine] is CCSN1CC2(C1)OCc1cc(C3=NSC(c4ccc(Cl)nc4)(C(F)(F)F)C3)ccc12.
What is the InChIKey of 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is MTPNJWGIQLFXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS2/c1-2-30-28-11-19(12-28)16-5-3-13(7-14(16)10-29-19)17-8-20(31-27-17,21(23,24)25)15-4-6-18(22)26-9-15/h3-7,9H,2,8,10-12H2,1H3.
What are the key properties of 6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine]?
6-[5-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 485.98 g/mol, XLogP of 5.74, 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-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-ethylsulfanylspiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 145439205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).