(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide

C22H23N5O5S — CID 137269178

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)NC(C)(CCc2ccccc2)C1=O
InChIInChI=1S/C22H23N5O5S/c1-14(23-18-16-10-6-7-11-17(16)33(31,32)26-18)19(28)25-27-20(29)22(2,24-21(27)30)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,26)(H,24,30)(H,25,28)/t14-,22?/m1/s1
InChIKeySUCOECVFEYGMIL-HNNQXCQYSA-N
MW469.52 g/mol
LogP1.09
Rot. Bonds6

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide (PubChem CID 137269178) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
PubChem CID137269178
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)NC(C)(CCc2ccccc2)C1=O
InChIInChI=1S/C22H23N5O5S/c1-14(23-18-16-10-6-7-11-17(16)33(31,32)26-18)19(28)25-27-20(29)22(2,24-21(27)30)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,26)(H,24,30)(H,25,28)/t14-,22?/m1/s1
InChIKeySUCOECVFEYGMIL-HNNQXCQYSA-N
XLogP1.09
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 136701490
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]benzamide
CID 31435198
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]butanamide
CID 136513403
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
2-[methyl-[2-[[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 18088774
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9133162
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide (CID 137269178) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide is C[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)NC(C)(CCc2ccccc2)C1=O.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide?
The InChIKey is SUCOECVFEYGMIL-HNNQXCQYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-14(23-18-16-10-6-7-11-17(16)33(31,32)26-18)19(28)25-27-20(29)22(2,24-21(27)30)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,23,26)(H,24,30)(H,25,28)/t14-,22?/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide has a molecular weight of 469.52 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 137269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).