6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]

C24H16Cl2F4N4OS — CID 121482686

IUPAC6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4ncccn4)C3)=NS2)cc1Cl
InChIInChI=1S/C24H16Cl2F4N4OS/c25-17-7-15(8-18(26)20(17)27)23(24(28,29)30)9-19(33-36-23)13-2-3-16-14(6-13)10-35-22(16)11-34(12-22)21-31-4-1-5-32-21/h1-8H,9-12H2
InChIKeyRXAKAMHEUUUTGK-UHFFFAOYSA-N
MW555.38 g/mol
LogP6.47
Rot. Bonds3

About 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 121482686) has the molecular formula C24H16Cl2F4N4OS and a molecular weight of 555.38 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

Compound Name6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID121482686
Molecular FormulaC24H16Cl2F4N4OS
Molecular Weight555.38 g/mol
Exact Mass554.04
IUPAC Name6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4ncccn4)C3)=NS2)cc1Cl
InChIInChI=1S/C24H16Cl2F4N4OS/c25-17-7-15(8-18(26)20(17)27)23(24(28,29)30)9-19(33-36-23)13-2-3-16-14(6-13)10-35-22(16)11-34(12-22)21-31-4-1-5-32-21/h1-8H,9-12H2
InChIKeyRXAKAMHEUUUTGK-UHFFFAOYSA-N
XLogP6.47
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
The IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (CID 121482686) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine].
What is the SMILES notation for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
The canonical SMILES for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is Fc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(c4ncccn4)C3)=NS2)cc1Cl.
What is the InChIKey of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is RXAKAMHEUUUTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N4OS/c25-17-7-15(8-18(26)20(17)27)23(24(28,29)30)9-19(33-36-23)13-2-3-16-14(6-13)10-35-22(16)11-34(12-22)21-31-4-1-5-32-21/h1-8H,9-12H2.
What are the key properties of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 555.38 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 121482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).