5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one

C24H23FN2O3S — CID 58791959

IUPAC5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3csc(Nc4ccc(OCC5CCCCC5)c(F)c4)n3)ccc21
InChIInChI=1S/C24H23FN2O3S/c25-20-11-18(7-9-22(20)29-12-15-4-2-1-3-5-15)26-24-27-21(14-31-24)16-6-8-19-17(10-16)13-30-23(19)28/h6-11,14-15H,1-5,12-13H2,(H,26,27)
InChIKeyDMYIDCMPTSXQNP-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.32
Rot. Bonds6

About 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one

5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one (PubChem CID 58791959) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one
PubChem CID58791959
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3csc(Nc4ccc(OCC5CCCCC5)c(F)c4)n3)ccc21
InChIInChI=1S/C24H23FN2O3S/c25-20-11-18(7-9-22(20)29-12-15-4-2-1-3-5-15)26-24-27-21(14-31-24)16-6-8-19-17(10-16)13-30-23(19)28/h6-11,14-15H,1-5,12-13H2,(H,26,27)
InChIKeyDMYIDCMPTSXQNP-UHFFFAOYSA-N
XLogP6.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one (CID 58791959) is 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc(-c3csc(Nc4ccc(OCC5CCCCC5)c(F)c4)n3)ccc21.
What is the InChIKey of 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one?
The InChIKey is DMYIDCMPTSXQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c25-20-11-18(7-9-22(20)29-12-15-4-2-1-3-5-15)26-24-27-21(14-31-24)16-6-8-19-17(10-16)13-30-23(19)28/h6-11,14-15H,1-5,12-13H2,(H,26,27).
What are the key properties of 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one?
5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one has a molecular weight of 438.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclohexylmethoxy)-3-fluoroanilino]-1,3-thiazol-4-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58791959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).