(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

C20H19N3O5S — CID 8506602

IUPAC(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@]1(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C20H19N3O5S/c1-20(18(26)22-19(27)23-20)12-29-15-10-6-5-9-14(15)17(25)28-11-16(24)21-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,26,27)/t20-/m1/s1
InChIKeyZPNWZRLHTDWBQV-HXUWFJFHSA-N
MW413.46 g/mol
LogP2.17
Rot. Bonds7

About (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (PubChem CID 8506602) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
PubChem CID8506602
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@]1(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C20H19N3O5S/c1-20(18(26)22-19(27)23-20)12-29-15-10-6-5-9-14(15)17(25)28-11-16(24)21-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,26,27)/t20-/m1/s1
InChIKeyZPNWZRLHTDWBQV-HXUWFJFHSA-N
XLogP2.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[(1S)-1-phenylethyl] 2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
CID 9358085
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
N-(4-butylphenyl)-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
CID 42883894
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
N-[4-methoxy-3-(4-methoxyphenyl)phenyl]-2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzamide
CID 42920164
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658714
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (CID 8506602) is (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is C[C@]1(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)NC(=O)NC1=O.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The InChIKey is ZPNWZRLHTDWBQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-20(18(26)22-19(27)23-20)12-29-15-10-6-5-9-14(15)17(25)28-11-16(24)21-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,26,27)/t20-/m1/s1.
What are the key properties of (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8506602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).