(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate

C26H26AsN3O7S — CID 174554176

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCOC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C18H16N2O2S.C8H10AsNO5/c1-2-22-17(21)14-9-6-10-15(11-14)19-18-20-16(12-23-18)13-7-4-3-5-8-13;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-12H,2H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeySXXDFCDEYNYKQI-UHFFFAOYSA-N
MW599.50 g/mol
LogP3.64
Rot. Bonds7

About (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate

(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 174554176) has the molecular formula C26H26AsN3O7S and a molecular weight of 599.50 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID174554176
Molecular FormulaC26H26AsN3O7S
Molecular Weight599.50 g/mol
Exact Mass599.07
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCOC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C18H16N2O2S.C8H10AsNO5/c1-2-22-17(21)14-9-6-10-15(11-14)19-18-20-16(12-23-18)13-7-4-3-5-8-13;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-12H,2H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeySXXDFCDEYNYKQI-UHFFFAOYSA-N
XLogP3.64
TPSA158.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
ethyl 3-acetamidobenzoate
CID 700589
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-[3-[[4-(3,4-diethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565401
4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 1092447
ethyl 2-[[3-(2-anilino-1,3-thiazol-4-yl)phenyl]carbamoylamino]acetate
CID 42764224
N-[3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84564814
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate (CID 174554176) is (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.CCOC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is SXXDFCDEYNYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S.C8H10AsNO5/c1-2-22-17(21)14-9-6-10-15(11-14)19-18-20-16(12-23-18)13-7-4-3-5-8-13;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h3-12H,2H2,1H3,(H,19,20);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate?
(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 599.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 174554176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).