[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate

C18H14N4O7S2 — CID 23822134

IUPAC[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C18H14N4O7S2/c19-12-3-1-11(2-4-12)17(24)29-10-15(23)21-18-20-9-16(30-18)31(27,28)14-7-5-13(6-8-14)22(25)26/h1-9H,10,19H2,(H,20,21,23)
InChIKeyIYHFHGPOYJCHPS-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.26
Rot. Bonds7

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate (PubChem CID 23822134) has the molecular formula C18H14N4O7S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
PubChem CID23822134
Molecular FormulaC18H14N4O7S2
Molecular Weight462.47 g/mol
Exact Mass462.03
IUPAC Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C18H14N4O7S2/c19-12-3-1-11(2-4-12)17(24)29-10-15(23)21-18-20-9-16(30-18)31(27,28)14-7-5-13(6-8-14)22(25)26/h1-9H,10,19H2,(H,20,21,23)
InChIKeyIYHFHGPOYJCHPS-UHFFFAOYSA-N
XLogP2.26
TPSA171.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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] 3-aminobenzoate
CID 23731701
[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] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23740453
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 23741863
[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-oxochromene-2-carboxylate
CID 23852278
2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 26251785
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] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23989668
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23850364

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate (CID 23822134) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate?
The InChIKey is IYHFHGPOYJCHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7S2/c19-12-3-1-11(2-4-12)17(24)29-10-15(23)21-18-20-9-16(30-18)31(27,28)14-7-5-13(6-8-14)22(25)26/h1-9H,10,19H2,(H,20,21,23).
What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate?
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate has a molecular weight of 462.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 23822134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).