[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C23H21N3O5S — CID 42981226

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)c1OC
InChIInChI=1S/C23H21N3O5S/c1-29-19-10-6-9-17(21(19)30-2)22-24-15(14-32-22)13-31-23(28)18-11-12-20(27)26(25-18)16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3
InChIKeyILJYCSSUQVYTSM-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.05
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 42981226) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID42981226
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)c1OC
InChIInChI=1S/C23H21N3O5S/c1-29-19-10-6-9-17(21(19)30-2)22-24-15(14-32-22)13-31-23(28)18-11-12-20(27)26(25-18)16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3
InChIKeyILJYCSSUQVYTSM-UHFFFAOYSA-N
XLogP4.05
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9402928
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661948
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
pyridin-2-ylmethyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9465512
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605080
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 8611711
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 42981226) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is COc1cccc(-c2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is ILJYCSSUQVYTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-29-19-10-6-9-17(21(19)30-2)22-24-15(14-32-22)13-31-23(28)18-11-12-20(27)26(25-18)16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 42981226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).