[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

C19H15FN2O5S — CID 46661019

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN2O5S/c1-12-3-2-4-16(22(24)25)18(12)19(23)27-9-14-11-28-17(21-14)10-26-15-7-5-13(20)6-8-15/h2-8,11H,9-10H2,1H3
InChIKeyYWIUKSNFLVEUCA-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.43
Rot. Bonds7

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (PubChem CID 46661019) has the molecular formula C19H15FN2O5S and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
PubChem CID46661019
Molecular FormulaC19H15FN2O5S
Molecular Weight402.40 g/mol
Exact Mass402.07
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H15FN2O5S/c1-12-3-2-4-16(22(24)25)18(12)19(23)27-9-14-11-28-17(21-14)10-26-15-7-5-13(20)6-8-15/h2-8,11H,9-10H2,1H3
InChIKeyYWIUKSNFLVEUCA-UHFFFAOYSA-N
XLogP4.43
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 46696939
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
CID 16797411
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 30758441
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 55418752
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
2-[(4-fluorophenoxy)methyl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24671861

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (CID 46661019) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The InChIKey is YWIUKSNFLVEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5S/c1-12-3-2-4-16(22(24)25)18(12)19(23)27-9-14-11-28-17(21-14)10-26-15-7-5-13(20)6-8-15/h2-8,11H,9-10H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate has a molecular weight of 402.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 46661019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).