3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C22H23N3O4S — CID 43024882

IUPAC3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCSc4ccccc43)C2=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(15-8-10-16(29-2)11-9-15)20(27)25(21(28)23-22)14-19(26)24-12-5-13-30-18-7-4-3-6-17(18)24/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28)
InChIKeyJCWCFEMUOANUAY-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.99
Rot. Bonds4

About 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione

3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 43024882) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID43024882
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCSc4ccccc43)C2=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(15-8-10-16(29-2)11-9-15)20(27)25(21(28)23-22)14-19(26)24-12-5-13-30-18-7-4-3-6-17(18)24/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28)
InChIKeyJCWCFEMUOANUAY-UHFFFAOYSA-N
XLogP2.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2126300
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30972023
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46669822
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(5R)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]imidazolidine-2,4-dione
CID 41176825
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 112788597
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-one
CID 14257615
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
methyl 1-[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylate
CID 56548332
(5S)-5-(4-methoxyphenyl)-5-methyl-3-[2-oxo-2-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 52501154
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 55419227
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 4881550

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 43024882) is 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione is COc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCSc4ccccc43)C2=O)cc1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is JCWCFEMUOANUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(15-8-10-16(29-2)11-9-15)20(27)25(21(28)23-22)14-19(26)24-12-5-13-30-18-7-4-3-6-17(18)24/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 43024882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).