ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide

C22H23N3O6S2 — CID 158176648

IUPACethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide
SMILESCCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(C)nc4)cc(OC)c3[nH]2)S1.O=S=O
InChIInChI=1S/C22H23N3O4S.O2S/c1-4-28-20(26)10-17-12-24-22(30-17)18-8-14-7-16(9-19(27-3)21(14)25-18)29-15-6-5-13(2)23-11-15;1-3-2/h5-9,11,17,25H,4,10,12H2,1-3H3;
InChIKeyFYBSWRKLHNJGIM-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide

ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide (PubChem CID 158176648) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide.

Molecular Properties

Compound Nameethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide
PubChem CID158176648
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Nameethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide
SMILESCCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(C)nc4)cc(OC)c3[nH]2)S1.O=S=O
InChIInChI=1S/C22H23N3O4S.O2S/c1-4-28-20(26)10-17-12-24-22(30-17)18-8-14-7-16(9-19(27-3)21(14)25-18)29-15-6-5-13(2)23-11-15;1-3-2/h5-9,11,17,25H,4,10,12H2,1-3H3;
InChIKeyFYBSWRKLHNJGIM-UHFFFAOYSA-N
XLogP3.82
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide?
The IUPAC name of ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide (CID 158176648) is ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide.
What is the SMILES notation for ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide?
The canonical SMILES for ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide is CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(C)nc4)cc(OC)c3[nH]2)S1.O=S=O.
What is the InChIKey of ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide?
The InChIKey is FYBSWRKLHNJGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S.O2S/c1-4-28-20(26)10-17-12-24-22(30-17)18-8-14-7-16(9-19(27-3)21(14)25-18)29-15-6-5-13(2)23-11-15;1-3-2/h5-9,11,17,25H,4,10,12H2,1-3H3;.
What are the key properties of ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide?
ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide has a molecular weight of 489.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide is sourced from PubChem (CID 158176648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).