2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

C22H23N3O6S2 — CID 58236984

IUPAC2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C22H23N3O6S2/c1-12(2)30-18-8-14(31-19-5-4-16(11-23-19)33(3,28)29)6-13-7-17(25-21(13)18)22-24-10-15(32-22)9-20(26)27/h4-8,11-12,15,25H,9-10H2,1-3H3,(H,26,27)
InChIKeyZNDRZEAJEYXCBL-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.88
Rot. Bonds8

About 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (PubChem CID 58236984) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
PubChem CID58236984
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12
InChIInChI=1S/C22H23N3O6S2/c1-12(2)30-18-8-14(31-19-5-4-16(11-23-19)33(3,28)29)6-13-7-17(25-21(13)18)22-24-10-15(32-22)9-20(26)27/h4-8,11-12,15,25H,9-10H2,1-3H3,(H,26,27)
InChIKeyZNDRZEAJEYXCBL-UHFFFAOYSA-N
XLogP3.88
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid (CID 58236984) is 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cn2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.
What is the InChIKey of 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZNDRZEAJEYXCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-12(2)30-18-8-14(31-19-5-4-16(11-23-19)33(3,28)29)6-13-7-17(25-21(13)18)22-24-10-15(32-22)9-20(26)27/h4-8,11-12,15,25H,9-10H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid?
2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-propan-2-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 58236984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).