ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate

C13H12N2O4S — CID 16960560

IUPACethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)7-12-14-11(8-20-12)9-3-5-10(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3
InChIKeyRMLPPOZVGWNKTJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate

ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate (PubChem CID 16960560) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
PubChem CID16960560
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)7-12-14-11(8-20-12)9-3-5-10(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3
InChIKeyRMLPPOZVGWNKTJ-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

ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
ethyl 2-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]acetate
CID 43120367
ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659110
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8880953
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
ethyl 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 28839535
4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
CID 174450675
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
CID 47076384
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate (CID 16960560) is ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate is CCOC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is RMLPPOZVGWNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-2-19-13(16)7-12-14-11(8-20-12)9-3-5-10(6-4-9)15(17)18/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate?
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate 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 ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 16960560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).