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

C21H21N5O5S — CID 136701490

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)C1=O
InChIInChI=1S/C21H21N5O5S/c1-21(12-11-14-7-3-2-4-8-14)19(28)26(20(29)23-21)24-17(27)13-22-18-15-9-5-6-10-16(15)32(30,31)25-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,29)(H,24,27)/t21-/m1/s1
InChIKeyMYTCQNRSOFMBMZ-OAQYLSRUSA-N
MW455.50 g/mol
LogP0.70
Rot. Bonds6

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide (PubChem CID 136701490) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
PubChem CID136701490
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)C1=O
InChIInChI=1S/C21H21N5O5S/c1-21(12-11-14-7-3-2-4-8-14)19(28)26(20(29)23-21)24-17(27)13-22-18-15-9-5-6-10-16(15)32(30,31)25-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,29)(H,24,27)/t21-/m1/s1
InChIKeyMYTCQNRSOFMBMZ-OAQYLSRUSA-N
XLogP0.70
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.70
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The IUPAC name of 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) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)C1=O.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The InChIKey is MYTCQNRSOFMBMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-21(12-11-14-7-3-2-4-8-14)19(28)26(20(29)23-21)24-17(27)13-22-18-15-9-5-6-10-16(15)32(30,31)25-18/h2-10H,11-13H2,1H3,(H,22,25)(H,23,29)(H,24,27)/t21-/m1/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide has a molecular weight of 455.50 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is sourced from PubChem (CID 136701490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).