5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

C21H17ClFN3OS2 — CID 11362820

IUPAC5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(F)ccc1-c1cnc(SCc2cnc(C)s2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3OS2/c1-13-24-10-17(29-13)12-28-21-25-11-19(18-8-5-15(23)9-20(18)27-2)26(21)16-6-3-14(22)4-7-16/h3-11H,12H2,1-2H3
InChIKeyDVALZICFIXTYAA-UHFFFAOYSA-N
MW445.97 g/mol
LogP6.40
Rot. Bonds6

About 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (PubChem CID 11362820) has the molecular formula C21H17ClFN3OS2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
PubChem CID11362820
Molecular FormulaC21H17ClFN3OS2
Molecular Weight445.97 g/mol
Exact Mass445.05
IUPAC Name5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCOc1cc(F)ccc1-c1cnc(SCc2cnc(C)s2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3OS2/c1-13-24-10-17(29-13)12-28-21-25-11-19(18-8-5-15(23)9-20(18)27-2)26(21)16-6-3-14(22)4-7-16/h3-11H,12H2,1-2H3
InChIKeyDVALZICFIXTYAA-UHFFFAOYSA-N
XLogP6.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (CID 11362820) is 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is COc1cc(F)ccc1-c1cnc(SCc2cnc(C)s2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The InChIKey is DVALZICFIXTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS2/c1-13-24-10-17(29-13)12-28-21-25-11-19(18-8-5-15(23)9-20(18)27-2)26(21)16-6-3-14(22)4-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole has a molecular weight of 445.97 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-5-(4-fluoro-2-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).