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 121483740

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)C(c3ncccn3)OC43CNC3)=NS2)cc1Cl
InChIInChI=1S/C24H16Cl2F4N4OS/c25-16-7-13(8-17(26)19(16)27)23(24(28,29)30)9-18(34-36-23)12-2-3-15-14(6-12)20(21-32-4-1-5-33-21)35-22(15)10-31-11-22/h1-8,20,31H,9-11H2
InChIKeyLTEQUZGTXRRHFV-UHFFFAOYSA-N
MW555.38 g/mol
LogP6.14
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 121483740) 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 CID121483740
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)C(c3ncccn3)OC43CNC3)=NS2)cc1Cl
InChIInChI=1S/C24H16Cl2F4N4OS/c25-16-7-13(8-17(26)19(16)27)23(24(28,29)30)9-18(34-36-23)12-2-3-15-14(6-12)20(21-32-4-1-5-33-21)35-22(15)10-31-11-22/h1-8,20,31H,9-11H2
InChIKeyLTEQUZGTXRRHFV-UHFFFAOYSA-N
XLogP6.14
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 56.14
H-Bond Donors ≤ 51
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 121483740) 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)C(c3ncccn3)OC43CNC3)=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 LTEQUZGTXRRHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N4OS/c25-16-7-13(8-17(26)19(16)27)23(24(28,29)30)9-18(34-36-23)12-2-3-15-14(6-12)20(21-32-4-1-5-33-21)35-22(15)10-31-11-22/h1-8,20,31H,9-11H2.
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 6.14, 3 rotatable bonds, 1 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 121483740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).