[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate

C15H9FN2O4S2 — CID 9364403

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H9FN2O4S2/c16-10-3-1-9(2-4-10)14-17-11(8-23-14)7-22-15(19)12-5-6-13(24-12)18(20)21/h1-6,8H,7H2
InChIKeyXKGFFXDUYJZDOR-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.28
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate (PubChem CID 9364403) has the molecular formula C15H9FN2O4S2 and a molecular weight of 364.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
PubChem CID9364403
Molecular FormulaC15H9FN2O4S2
Molecular Weight364.38 g/mol
Exact Mass364.00
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H9FN2O4S2/c16-10-3-1-9(2-4-10)14-17-11(8-23-14)7-22-15(19)12-5-6-13(24-12)18(20)21/h1-6,8H,7H2
InChIKeyXKGFFXDUYJZDOR-UHFFFAOYSA-N
XLogP4.28
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.28
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-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364416
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519685
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 31710897
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
CID 51327833

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate (CID 9364403) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is XKGFFXDUYJZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4S2/c16-10-3-1-9(2-4-10)14-17-11(8-23-14)7-22-15(19)12-5-6-13(24-12)18(20)21/h1-6,8H,7H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).