[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H13FN2O6S — CID 39818171

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H13FN2O6S/c20-12-3-1-11(2-4-12)18-21-13(10-29-18)9-28-19(23)14-7-16-17(27-6-5-26-16)8-15(14)22(24)25/h1-4,7-8,10H,5-6,9H2
InChIKeyQIKHXJVTYVDSJP-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.99
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 39818171) has the molecular formula C19H13FN2O6S and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID39818171
Molecular FormulaC19H13FN2O6S
Molecular Weight416.39 g/mol
Exact Mass416.05
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H13FN2O6S/c20-12-3-1-11(2-4-12)18-21-13(10-29-18)9-28-19(23)14-7-16-17(27-6-5-26-16)8-15(14)22(24)25/h1-4,7-8,10H,5-6,9H2
InChIKeyQIKHXJVTYVDSJP-UHFFFAOYSA-N
XLogP3.99
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364403
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7887108
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 39818171) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is QIKHXJVTYVDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O6S/c20-12-3-1-11(2-4-12)18-21-13(10-29-18)9-28-19(23)14-7-16-17(27-6-5-26-16)8-15(14)22(24)25/h1-4,7-8,10H,5-6,9H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 39818171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).