3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C27H25N3O3S — CID 45353619

IUPAC3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C1NC(CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25(17-29-26(32)21(28-27(29)33)16-15-19-9-3-1-4-10-19)30-22-13-7-8-14-24(22)34-18-23(30)20-11-5-2-6-12-20/h1-14,21,23H,15-18H2,(H,28,33)
InChIKeyMONSUOZKXGRTJX-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.42
Rot. Bonds6

About 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 45353619) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID45353619
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C1NC(CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25(17-29-26(32)21(28-27(29)33)16-15-19-9-3-1-4-10-19)30-22-13-7-8-14-24(22)34-18-23(30)20-11-5-2-6-12-20/h1-14,21,23H,15-18H2,(H,28,33)
InChIKeyMONSUOZKXGRTJX-UHFFFAOYSA-N
XLogP4.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42898324
(5R)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2704050
1-cyclopentyl-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4,5-trione
CID 45354300
(5R)-3-(2-oxopropyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2598130
(5S)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25362720
5-ethyl-5-(4-methylphenyl)-3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]imidazolidine-2,4-dione
CID 45354102
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-ethylacetamide
CID 2598023
(5R)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 8012893
2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42898325
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
5-nitro-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]pyridin-2-one
CID 7716045
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 45353619) is 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is O=C1NC(CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SCC1c1ccccc1.
What is the InChIKey of 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is MONSUOZKXGRTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c31-25(17-29-26(32)21(28-27(29)33)16-15-19-9-3-1-4-10-19)30-22-13-7-8-14-24(22)34-18-23(30)20-11-5-2-6-12-20/h1-14,21,23H,15-18H2,(H,28,33).
What are the key properties of 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 471.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45353619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).