2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

C13H13N3O6S2 — CID 2162881

IUPAC2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H13N3O6S2/c1-2-22-8-11(17)15-13-14-7-12(23-13)24(20,21)10-5-3-9(4-6-10)16(18)19/h3-7H,2,8H2,1H3,(H,14,15,17)
InChIKeyMDZQQAHLWRWCBQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.86
Rot. Bonds7

About 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 2162881) has the molecular formula C13H13N3O6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID2162881
Molecular FormulaC13H13N3O6S2
Molecular Weight371.40 g/mol
Exact Mass371.02
IUPAC Name2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H13N3O6S2/c1-2-22-8-11(17)15-13-14-7-12(23-13)24(20,21)10-5-3-9(4-6-10)16(18)19/h3-7H,2,8H2,1H3,(H,14,15,17)
InChIKeyMDZQQAHLWRWCBQ-UHFFFAOYSA-N
XLogP1.86
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

p-Nitrophenyl-2-aminothiazol-5-ylsulphone
CID 1535
N-(5-((4-(Hydroxy(oxido)amino)phenyl)thio)-1,3-thiazol-2-yl)acetamide
CID 251939
2-Chloro-N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]acetamide
CID 2172058
2-methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}pentanamide
CID 2905407
2-Acetamido-5-(4-nitrophenylsulfonyl)-thiazole
CID 251940
2,2-dimethyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}butanamide
CID 1978861
2-ethoxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2163044
3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 24687279
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 135470546
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 1955363
N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)pentanamide
CID 2056033
2-methoxy-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 2289451

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 2162881) is 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is CCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is MDZQQAHLWRWCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S2/c1-2-22-8-11(17)15-13-14-7-12(23-13)24(20,21)10-5-3-9(4-6-10)16(18)19/h3-7H,2,8H2,1H3,(H,14,15,17).
What are the key properties of 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 371.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2162881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).