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

C20H17N3O8S2 — CID 26251785

IUPAC2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H17N3O8S2/c1-12(24)13-3-8-16(17(9-13)30-2)31-11-18(25)22-20-21-10-19(32-20)33(28,29)15-6-4-14(5-7-15)23(26)27/h3-10H,11H2,1-2H3,(H,21,22,25)
InChIKeyPTXUBHQQPKTFMJ-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.11
Rot. Bonds9

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

2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 26251785) has the molecular formula C20H17N3O8S2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID26251785
Molecular FormulaC20H17N3O8S2
Molecular Weight491.50 g/mol
Exact Mass491.05
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H17N3O8S2/c1-12(24)13-3-8-16(17(9-13)30-2)31-11-18(25)22-20-21-10-19(32-20)33(28,29)15-6-4-14(5-7-15)23(26)27/h3-10H,11H2,1-2H3,(H,21,22,25)
InChIKeyPTXUBHQQPKTFMJ-UHFFFAOYSA-N
XLogP3.11
TPSA154.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23912574
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23936280
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23731701
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 23741863
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 26251785) is 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is COc1cc(C(C)=O)ccc1OCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is PTXUBHQQPKTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O8S2/c1-12(24)13-3-8-16(17(9-13)30-2)31-11-18(25)22-20-21-10-19(32-20)33(28,29)15-6-4-14(5-7-15)23(26)27/h3-10H,11H2,1-2H3,(H,21,22,25).
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?
2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 491.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 26251785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).