1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate

C21H19N3O4S — CID 7709452

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCc1ccc([C@]2(C)NC(=O)N(CC(=O)OCc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S/c1-13-7-9-14(10-8-13)21(2)19(26)24(20(27)23-21)11-18(25)28-12-17-22-15-5-3-4-6-16(15)29-17/h3-10H,11-12H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyWYYLCSGGOZADTP-NRFANRHFSA-N
MW409.47 g/mol
LogP3.12
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate

1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7709452) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7709452
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCc1ccc([C@]2(C)NC(=O)N(CC(=O)OCc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S/c1-13-7-9-14(10-8-13)21(2)19(26)24(20(27)23-21)11-18(25)28-12-17-22-15-5-3-4-6-16(15)29-17/h3-10H,11-12H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyWYYLCSGGOZADTP-NRFANRHFSA-N
XLogP3.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708264
(4-fluorophenyl)methyl 2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 84603716
(2-anilino-2-oxoethyl) 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7711003
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7711066
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
(2,5-dimethylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708844
2-(2-chlorophenoxy)ethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709558
(4-nitrophenyl)methyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710892
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41203363
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41203365
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709504

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate (CID 7709452) is 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate is Cc1ccc([C@]2(C)NC(=O)N(CC(=O)OCc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is WYYLCSGGOZADTP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-7-9-14(10-8-13)21(2)19(26)24(20(27)23-21)11-18(25)28-12-17-22-15-5-3-4-6-16(15)29-17/h3-10H,11-12H2,1-2H3,(H,23,27)/t21-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7709452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).