methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate

C26H23Cl3N4O3S — CID 98144181

IUPACmethyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1S/C(=N\C(=N\c2ccc(C)cc2)c2ccccc2)N(c2ccc(OC)cc2)[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C26H23Cl3N4O3S/c1-17-9-11-19(12-10-17)30-22(18-7-5-4-6-8-18)31-24-32(20-13-15-21(35-2)16-14-20)23(26(27,28)29)33(37-24)25(34)36-3/h4-16,23H,1-3H3/b30-22+,31-24-/t23-/m1/s1
InChIKeyKJNUNBMJMKHNLS-IQIJZYKNSA-N
MW577.92 g/mol
LogP7.37
Rot. Bonds4

About methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate

methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate (PubChem CID 98144181) has the molecular formula C26H23Cl3N4O3S and a molecular weight of 577.92 g/mol. Its IUPAC name is methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate
PubChem CID98144181
Molecular FormulaC26H23Cl3N4O3S
Molecular Weight577.92 g/mol
Exact Mass576.06
IUPAC Namemethyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1S/C(=N\C(=N\c2ccc(C)cc2)c2ccccc2)N(c2ccc(OC)cc2)[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C26H23Cl3N4O3S/c1-17-9-11-19(12-10-17)30-22(18-7-5-4-6-8-18)31-24-32(20-13-15-21(35-2)16-14-20)23(26(27,28)29)33(37-24)25(34)36-3/h4-16,23H,1-3H3/b30-22+,31-24-/t23-/m1/s1
InChIKeyKJNUNBMJMKHNLS-IQIJZYKNSA-N
XLogP7.37
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.92
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate?
The IUPAC name of methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate (CID 98144181) is methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate.
What is the SMILES notation for methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate?
The canonical SMILES for methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate is COC(=O)N1S/C(=N\C(=N\c2ccc(C)cc2)c2ccccc2)N(c2ccc(OC)cc2)[C@H]1C(Cl)(Cl)Cl.
What is the InChIKey of methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate?
The InChIKey is KJNUNBMJMKHNLS-IQIJZYKNSA-N. The full InChI is InChI=1S/C26H23Cl3N4O3S/c1-17-9-11-19(12-10-17)30-22(18-7-5-4-6-8-18)31-24-32(20-13-15-21(35-2)16-14-20)23(26(27,28)29)33(37-24)25(34)36-3/h4-16,23H,1-3H3/b30-22+,31-24-/t23-/m1/s1.
What are the key properties of methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate?
methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate has a molecular weight of 577.92 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 98144181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).