[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H18N2O4S — CID 5237839

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)C3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C20H18N2O4S/c1-13-6-8-14(9-7-13)21-20-22-15(12-27-20)10-25-19(23)18-11-24-16-4-2-3-5-17(16)26-18/h2-9,12,18H,10-11H2,1H3,(H,21,22)
InChIKeyWYYNKVIJDYAJCM-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.08
Rot. Bonds5

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 5237839) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID5237839
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)C3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C20H18N2O4S/c1-13-6-8-14(9-7-13)21-20-22-15(12-27-20)10-25-19(23)18-11-24-16-4-2-3-5-17(16)26-18/h2-9,12,18H,10-11H2,1H3,(H,21,22)
InChIKeyWYYNKVIJDYAJCM-UHFFFAOYSA-N
XLogP4.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406996
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923617

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 5237839) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(Nc2nc(COC(=O)C3COc4ccccc4O3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WYYNKVIJDYAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13-6-8-14(9-7-13)21-20-22-15(12-27-20)10-25-19(23)18-11-24-16-4-2-3-5-17(16)26-18/h2-9,12,18H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 5237839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).