methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate

C26H24Cl2N2O3S — CID 24751696

IUPACmethyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C(=S)N1C
InChIInChI=1S/C26H24Cl2N2O3S/c1-29-25(34)30(16-17-4-14-22(32-2)15-5-17)23(18-6-10-20(27)11-7-18)26(29,24(31)33-3)19-8-12-21(28)13-9-19/h4-15,23H,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyUDSDNMNMDJXLGM-ZEQKJWHPSA-N
MW515.46 g/mol
LogP5.84
Rot. Bonds6

About methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate

methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate (PubChem CID 24751696) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate
PubChem CID24751696
Molecular FormulaC26H24Cl2N2O3S
Molecular Weight515.46 g/mol
Exact Mass514.09
IUPAC Namemethyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C(=S)N1C
InChIInChI=1S/C26H24Cl2N2O3S/c1-29-25(34)30(16-17-4-14-22(32-2)15-5-17)23(18-6-10-20(27)11-7-18)26(29,24(31)33-3)19-8-12-21(28)13-9-19/h4-15,23H,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyUDSDNMNMDJXLGM-ZEQKJWHPSA-N
XLogP5.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
N-[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-2-(4-chlorophenyl)acetamide
CID 25023378
methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
CID 101060305
methyl (2S,3S)-2-(4-chlorophenyl)-3-methoxy-1-(2-methoxyethyl)-4-oxoazetidine-3-carboxylate
CID 155932241
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
2-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108694765
3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 73147203
N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate?
The IUPAC name of methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate (CID 24751696) is methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate is COC(=O)[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C(=S)N1C.
What is the InChIKey of methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate?
The InChIKey is UDSDNMNMDJXLGM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-29-25(34)30(16-17-4-14-22(32-2)15-5-17)23(18-6-10-20(27)11-7-18)26(29,24(31)33-3)19-8-12-21(28)13-9-19/h4-15,23H,16H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate?
methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate has a molecular weight of 515.46 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4,5-bis(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidine-4-carboxylate is sourced from PubChem (CID 24751696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).