methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate

C25H23FN2O5S — CID 58065493

IUPACmethyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)OC)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C25H23FN2O5S/c1-15(14-30-2)32-18-10-17(21-5-6-22(28-21)24-27-8-9-34-24)11-19(13-18)33-23-7-4-16(12-20(23)26)25(29)31-3/h4-13,15,28H,14H2,1-3H3/t15-/m0/s1
InChIKeyDUPFOVIBBJZIMU-HNNXBMFYSA-N
MW482.53 g/mol
LogP5.94
Rot. Bonds9

About methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate

methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate (PubChem CID 58065493) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate
PubChem CID58065493
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Namemethyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)OC)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C25H23FN2O5S/c1-15(14-30-2)32-18-10-17(21-5-6-22(28-21)24-27-8-9-34-24)11-19(13-18)33-23-7-4-16(12-20(23)26)25(29)31-3/h4-13,15,28H,14H2,1-3H3/t15-/m0/s1
InChIKeyDUPFOVIBBJZIMU-HNNXBMFYSA-N
XLogP5.94
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate?
The IUPAC name of methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate (CID 58065493) is methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)OC)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate?
The InChIKey is DUPFOVIBBJZIMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-15(14-30-2)32-18-10-17(21-5-6-22(28-21)24-27-8-9-34-24)11-19(13-18)33-23-7-4-16(12-20(23)26)25(29)31-3/h4-13,15,28H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate?
methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate has a molecular weight of 482.53 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]benzoate is sourced from PubChem (CID 58065493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).