2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole

C25H25FN2O5S2 — CID 58065454

IUPAC2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C25H25FN2O5S2/c1-4-35(29,30)20-5-8-24(21(26)14-20)33-19-12-17(11-18(13-19)32-16(2)15-31-3)22-6-7-23(28-22)25-27-9-10-34-25/h5-14,16,28H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyZSNGMRUVEDWDRD-INIZCTEOSA-N
MW516.62 g/mol
LogP5.94
Rot. Bonds10

About 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole

2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole (PubChem CID 58065454) has the molecular formula C25H25FN2O5S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
PubChem CID58065454
Molecular FormulaC25H25FN2O5S2
Molecular Weight516.62 g/mol
Exact Mass516.12
IUPAC Name2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1
InChIInChI=1S/C25H25FN2O5S2/c1-4-35(29,30)20-5-8-24(21(26)14-20)33-19-12-17(11-18(13-19)32-16(2)15-31-3)22-6-7-23(28-22)25-27-9-10-34-25/h5-14,16,28H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyZSNGMRUVEDWDRD-INIZCTEOSA-N
XLogP5.94
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The IUPAC name of 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole (CID 58065454) is 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(-c4nccs4)[nH]3)c2)c(F)c1.
What is the InChIKey of 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The InChIKey is ZSNGMRUVEDWDRD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25FN2O5S2/c1-4-35(29,30)20-5-8-24(21(26)14-20)33-19-12-17(11-18(13-19)32-16(2)15-31-3)22-6-7-23(28-22)25-27-9-10-34-25/h5-14,16,28H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole has a molecular weight of 516.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-ethylsulfonyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole is sourced from PubChem (CID 58065454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).