methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate

C13H12N2O4S — CID 107039821

IUPACmethyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12N2O4S/c1-19-12(16)7-4-10-8-20-13(14-10)9-2-5-11(6-3-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3
InChIKeyWVEOTONFWZUEHK-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039821) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039821
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12N2O4S/c1-19-12(16)7-4-10-8-20-13(14-10)9-2-5-11(6-3-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3
InChIKeyWVEOTONFWZUEHK-UHFFFAOYSA-N
XLogP2.82
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-(4-nitrophenoxy)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 35344762
methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 136871140
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611
4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
CID 60564841
N-tert-butyl-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333309
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-(3-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]propanoate
CID 107039688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate (CID 107039821) is methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is WVEOTONFWZUEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-19-12(16)7-4-10-8-20-13(14-10)9-2-5-11(6-3-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3.
What are the key properties of methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 292.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).