1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone

C13H13N3O4S — CID 5060443

IUPAC1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone
SMILES[H]/N=c1\sccn1CC(=O)c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-2-20-12-4-3-9(7-10(12)16(18)19)11(17)8-15-5-6-21-13(15)14/h3-7,14H,2,8H2,1H3/b14-13-
InChIKeyWHAIUGMAZVZKGO-YPKPFQOOSA-N
MW307.33 g/mol
LogP2.22
Rot. Bonds6

About 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone

1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone (PubChem CID 5060443) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone
PubChem CID5060443
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone
SMILES[H]/N=c1\sccn1CC(=O)c1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-2-20-12-4-3-9(7-10(12)16(18)19)11(17)8-15-5-6-21-13(15)14/h3-7,14H,2,8H2,1H3/b14-13-
InChIKeyWHAIUGMAZVZKGO-YPKPFQOOSA-N
XLogP2.22
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
CID 2828882
2-(2-imino-1,3-thiazol-3-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 10849242
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 3895466
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
CID 162090290
4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 9020526
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
3-nitro-4-propoxybenzoyl chloride
CID 95732806

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The IUPAC name of 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone (CID 5060443) is 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The canonical SMILES for 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone is [H]/N=c1\sccn1CC(=O)c1ccc(OCC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The InChIKey is WHAIUGMAZVZKGO-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-20-12-4-3-9(7-10(12)16(18)19)11(17)8-15-5-6-21-13(15)14/h3-7,14H,2,8H2,1H3/b14-13-.
What are the key properties of 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone?
1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone has a molecular weight of 307.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone is sourced from PubChem (CID 5060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).