ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate

C19H19N3O4S2 — CID 16858602

IUPACethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2cccc(OC)c2)c2sc(C)nc12
InChIInChI=1S/C19H19N3O4S2/c1-4-26-15(24)9-13(23)10-27-19-17-18(28-11(2)20-17)16(21-22-19)12-6-5-7-14(8-12)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyUCMMRBFPOMSTJP-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.68
Rot. Bonds8

About ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate (PubChem CID 16858602) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
PubChem CID16858602
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Nameethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(-c2cccc(OC)c2)c2sc(C)nc12
InChIInChI=1S/C19H19N3O4S2/c1-4-26-15(24)9-13(23)10-27-19-17-18(28-11(2)20-17)16(21-22-19)12-6-5-7-14(8-12)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyUCMMRBFPOMSTJP-UHFFFAOYSA-N
XLogP3.68
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate (CID 16858602) is ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(-c2cccc(OC)c2)c2sc(C)nc12.
What is the InChIKey of ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is UCMMRBFPOMSTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-4-26-15(24)9-13(23)10-27-19-17-18(28-11(2)20-17)16(21-22-19)12-6-5-7-14(8-12)25-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 417.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 16858602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).