2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide

C24H27N3O6S2 — CID 123690028

IUPAC2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide
SMILESCCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.O=S=O
InChIInChI=1S/C24H27N3O4S.O2S/c1-4-16(5-2)31-21-10-18(30-17-7-6-14(3)25-12-17)8-15-9-20(27-23(15)21)24-26-13-19(32-24)11-22(28)29;1-3-2/h6-10,12,16,19,27H,4-5,11,13H2,1-3H3,(H,28,29);
InChIKeyBFEQXHWJRVYBEG-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.90
Rot. Bonds9

About 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide

2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide (PubChem CID 123690028) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide.

Molecular Properties

Compound Name2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide
PubChem CID123690028
Molecular FormulaC24H27N3O6S2
Molecular Weight517.63 g/mol
Exact Mass517.13
IUPAC Name2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide
SMILESCCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.O=S=O
InChIInChI=1S/C24H27N3O4S.O2S/c1-4-16(5-2)31-21-10-18(30-17-7-6-14(3)25-12-17)8-15-9-20(27-23(15)21)24-26-13-19(32-24)11-22(28)29;1-3-2/h6-10,12,16,19,27H,4-5,11,13H2,1-3H3,(H,28,29);
InChIKeyBFEQXHWJRVYBEG-UHFFFAOYSA-N
XLogP4.90
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide?
The IUPAC name of 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide (CID 123690028) is 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide.
What is the SMILES notation for 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide?
The canonical SMILES for 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide is CCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.O=S=O.
What is the InChIKey of 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide?
The InChIKey is BFEQXHWJRVYBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S.O2S/c1-4-16(5-2)31-21-10-18(30-17-7-6-14(3)25-12-17)8-15-9-20(27-23(15)21)24-26-13-19(32-24)11-22(28)29;1-3-2/h6-10,12,16,19,27H,4-5,11,13H2,1-3H3,(H,28,29);.
What are the key properties of 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide?
2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide has a molecular weight of 517.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide is sourced from PubChem (CID 123690028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).