(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

C16H10N2O7S — CID 18203506

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H10N2O7S/c19-16(10-5-12-13(24-8-23-12)6-11(10)18(20)21)22-7-9-4-14(25-17-9)15-2-1-3-26-15/h1-6H,7-8H2
InChIKeyFZORPJCZHTWIBL-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.40
Rot. Bonds5

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18203506) has the molecular formula C16H10N2O7S and a molecular weight of 374.33 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18203506
Molecular FormulaC16H10N2O7S
Molecular Weight374.33 g/mol
Exact Mass374.02
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H10N2O7S/c19-16(10-5-12-13(24-8-23-12)6-11(10)18(20)21)22-7-9-4-14(25-17-9)15-2-1-3-26-15/h1-6H,7-8H2
InChIKeyFZORPJCZHTWIBL-UHFFFAOYSA-N
XLogP3.40
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate
CID 24761355
3-(1,3-Benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole
CID 24761298
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl benzo[d][1,3]dioxole-5-carboxylate
CID 8649193
(5-(4-Methoxyphenyl)isoxazol-3-yl)methyl thiophene-2-carboxylate
CID 16870016
(Z)-(5-(thiophen-2-yl)isoxazol-3-yl)methyl 3-(benzo[d][1,3]dioxol-5-yl)acrylate
CID 16870189
[5-(2H-1,3-benzodioxol-5-yl)-3-isoxazolyl]methyl (2-thienyl)acetate
CID 27370257
[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-(methylsulfanyl)benzoate
CID 27370272
(5-(Benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)methyl 2-(benzylthio)acetate
CID 30608568
(5-Thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 8752007
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 32197855
(5-(Benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)methyl 2-((4-fluorophenyl)thio)acetate
CID 45513977
[5-(1,3-Benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-(difluoromethylsulfanyl)benzoate
CID 45514031

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18203506) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is O=C(OCc1cc(-c2cccs2)on1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is FZORPJCZHTWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O7S/c19-16(10-5-12-13(24-8-23-12)6-11(10)18(20)21)22-7-9-4-14(25-17-9)15-2-1-3-26-15/h1-6H,7-8H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 374.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18203506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).