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

C26H26FN3O5S2 — CID 58065483

IUPAC2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H26FN3O5S2/c1-17(16-33-2)34-19-12-18(23-5-6-24(29-23)26-28-8-11-36-26)13-20(14-19)35-25-7-4-21(15-22(25)27)37(31,32)30-9-3-10-30/h4-8,11-15,17,29H,3,9-10,16H2,1-2H3/t17-/m0/s1
InChIKeySVLNWHCBNGZMJQ-KRWDZBQOSA-N
MW543.64 g/mol
LogP5.54
Rot. Bonds10

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

2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole (PubChem CID 58065483) has the molecular formula C26H26FN3O5S2 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
PubChem CID58065483
Molecular FormulaC26H26FN3O5S2
Molecular Weight543.64 g/mol
Exact Mass543.13
IUPAC Name2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H26FN3O5S2/c1-17(16-33-2)34-19-12-18(23-5-6-24(29-23)26-28-8-11-36-26)13-20(14-19)35-25-7-4-21(15-22(25)27)37(31,32)30-9-3-10-30/h4-8,11-15,17,29H,3,9-10,16H2,1-2H3/t17-/m0/s1
InChIKeySVLNWHCBNGZMJQ-KRWDZBQOSA-N
XLogP5.54
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The IUPAC name of 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole (CID 58065483) is 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-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-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole is COC[C@H](C)Oc1cc(Oc2ccc(S(=O)(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The InChIKey is SVLNWHCBNGZMJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN3O5S2/c1-17(16-33-2)34-19-12-18(23-5-6-24(29-23)26-28-8-11-36-26)13-20(14-19)35-25-7-4-21(15-22(25)27)37(31,32)30-9-3-10-30/h4-8,11-15,17,29H,3,9-10,16H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole?
2-[5-[3-[4-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole has a molecular weight of 543.64 g/mol, XLogP of 5.54, 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-(azetidin-1-ylsulfonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1H-pyrrol-2-yl]-1,3-thiazole is sourced from PubChem (CID 58065483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).