[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H15N3O4S — CID 55818214

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCn1cc(-c2nc(COC(=O)c3ccc4c(c3)OCCO4)cs2)cn1
InChIInChI=1S/C17H15N3O4S/c1-20-8-12(7-18-20)16-19-13(10-25-16)9-24-17(21)11-2-3-14-15(6-11)23-5-4-22-14/h2-3,6-8,10H,4-5,9H2,1H3
InChIKeyAGNNJBGVMWWYRP-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.67
Rot. Bonds4

About [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 55818214) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID55818214
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCn1cc(-c2nc(COC(=O)c3ccc4c(c3)OCCO4)cs2)cn1
InChIInChI=1S/C17H15N3O4S/c1-20-8-12(7-18-20)16-19-13(10-25-16)9-24-17(21)11-2-3-14-15(6-11)23-5-4-22-14/h2-3,6-8,10H,4-5,9H2,1H3
InChIKeyAGNNJBGVMWWYRP-UHFFFAOYSA-N
XLogP2.67
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55818192
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94019812
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8819981
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 55818214) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cn1cc(-c2nc(COC(=O)c3ccc4c(c3)OCCO4)cs2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is AGNNJBGVMWWYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-20-8-12(7-18-20)16-19-13(10-25-16)9-24-17(21)11-2-3-14-15(6-11)23-5-4-22-14/h2-3,6-8,10H,4-5,9H2,1H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 55818214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).