methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate

C22H24Cl2N4O4S — CID 3749978

IUPACmethyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1C(=S)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C22H24Cl2N4O4S/c1-13(18(29)32-4)27-21(33)26(17-11-7-15(24)8-12-17)19(22(27,2)3)28(31)20(30)25-16-9-5-14(23)6-10-16/h5-13,19,31H,1-4H3,(H,25,30)
InChIKeyUYQMQANBWUDVBO-UHFFFAOYSA-N
MW511.43 g/mol
LogP4.99
Rot. Bonds5

About methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate

methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 3749978) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate
PubChem CID3749978
Molecular FormulaC22H24Cl2N4O4S
Molecular Weight511.43 g/mol
Exact Mass510.09
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1C(=S)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C22H24Cl2N4O4S/c1-13(18(29)32-4)27-21(33)26(17-11-7-15(24)8-12-17)19(22(27,2)3)28(31)20(30)25-16-9-5-14(23)6-10-16/h5-13,19,31H,1-4H3,(H,25,30)
InChIKeyUYQMQANBWUDVBO-UHFFFAOYSA-N
XLogP4.99
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(4S)-3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]acetate
CID 6990477
methyl 4-[(4R)-3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]butanoate
CID 40951227
(2S)-2-[(4S)-4-[hydroxy(phenylcarbamoyl)amino]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-1-yl]propanoate
CID 7308462
N-[(4-chlorophenyl)methylideneamino]-2-[4-[hydroxy-[(4-methylphenyl)carbamoyl]amino]-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetamide
CID 3999658
2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]acetamide
CID 134140577
3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829498
3-(3,4-dichlorophenyl)-1-[5,5-dimethyl-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829492
1-[5,5-dimethyl-3-(4-methylphenyl)-2-oxo-1-prop-2-enylimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
CID 3797999
1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 1400769
1-[1-butyl-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
CID 5191444
3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40884199
1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
CID 3265467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 3749978) is methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)C(C)N1C(=S)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The InChIKey is UYQMQANBWUDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S/c1-13(18(29)32-4)27-21(33)26(17-11-7-15(24)8-12-17)19(22(27,2)3)28(31)20(30)25-16-9-5-14(23)6-10-16/h5-13,19,31H,1-4H3,(H,25,30).
What are the key properties of methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate?
methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 511.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 3749978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).