[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate

C16H14INO4S — CID 23991848

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1cc(I)ccc1O
InChIInChI=1S/C16H14INO4S/c1-23-14-5-3-2-4-12(14)18-15(20)9-22-16(21)11-8-10(17)6-7-13(11)19/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyHSFUMQIYRAOYNN-UHFFFAOYSA-N
MW443.26 g/mol
LogP3.51
Rot. Bonds5

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate (PubChem CID 23991848) has the molecular formula C16H14INO4S and a molecular weight of 443.26 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
PubChem CID23991848
Molecular FormulaC16H14INO4S
Molecular Weight443.26 g/mol
Exact Mass442.97
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1cc(I)ccc1O
InChIInChI=1S/C16H14INO4S/c1-23-14-5-3-2-4-12(14)18-15(20)9-22-16(21)11-8-10(17)6-7-13(11)19/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyHSFUMQIYRAOYNN-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
CID 23940957
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863056
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
[2-(2-carbamoylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890744
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859755
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 29320674
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate (CID 23991848) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate is CSc1ccccc1NC(=O)COC(=O)c1cc(I)ccc1O.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The InChIKey is HSFUMQIYRAOYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4S/c1-23-14-5-3-2-4-12(14)18-15(20)9-22-16(21)11-8-10(17)6-7-13(11)19/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate has a molecular weight of 443.26 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate is sourced from PubChem (CID 23991848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).