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

C24H19Cl2FN4OS — CID 122495991

IUPAC6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCC1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CN(c3ncccn3)C2)=NS1
InChIInChI=1S/C24H19Cl2FN4OS/c1-23(16-8-18(25)21(27)19(26)9-16)10-20(30-33-23)14-3-4-17-15(7-14)11-32-24(17)12-31(13-24)22-28-5-2-6-29-22/h2-9H,10-13H2,1H3
InChIKeyUQPFIGCWTGJKHU-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.92
Rot. Bonds3

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 122495991) has the molecular formula C24H19Cl2FN4OS and a molecular weight of 501.41 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-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-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID122495991
Molecular FormulaC24H19Cl2FN4OS
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
SMILESCC1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CN(c3ncccn3)C2)=NS1
InChIInChI=1S/C24H19Cl2FN4OS/c1-23(16-8-18(25)21(27)19(26)9-16)10-20(30-33-23)14-3-4-17-15(7-14)11-32-24(17)12-31(13-24)22-28-5-2-6-29-22/h2-9H,10-13H2,1H3
InChIKeyUQPFIGCWTGJKHU-UHFFFAOYSA-N
XLogP5.92
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.92
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-methyl-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-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] (CID 122495991) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-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-methyl-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-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is CC1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CN(c3ncccn3)C2)=NS1.
What is the InChIKey of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is UQPFIGCWTGJKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4OS/c1-23(16-8-18(25)21(27)19(26)9-16)10-20(30-33-23)14-3-4-17-15(7-14)11-32-24(17)12-31(13-24)22-28-5-2-6-29-22/h2-9H,10-13H2,1H3.
What are the key properties of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]?
6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 501.41 g/mol, XLogP of 5.92, 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-methyl-4H-1,2-thiazol-3-yl]-1'-pyrimidin-2-ylspiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 122495991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).