methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate

C20H18Cl2N2O4S — CID 129419936

IUPACmethyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N2O4S/c1-24-19(29)23-16(11-3-7-13(21)8-4-11)15(17(25)18(26)28-2)20(24,27)12-5-9-14(22)10-6-12/h3-10,15-16,27H,1-2H3,(H,23,29)/t15-,16+,20-/m0/s1
InChIKeyLANPLEMIQYLYRX-YRNRMSPPSA-N
MW453.35 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate

methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate (PubChem CID 129419936) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate
PubChem CID129419936
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Namemethyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N2O4S/c1-24-19(29)23-16(11-3-7-13(21)8-4-11)15(17(25)18(26)28-2)20(24,27)12-5-9-14(22)10-6-12/h3-10,15-16,27H,1-2H3,(H,23,29)/t15-,16+,20-/m0/s1
InChIKeyLANPLEMIQYLYRX-YRNRMSPPSA-N
XLogP3.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate (CID 129419936) is methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate?
The InChIKey is LANPLEMIQYLYRX-YRNRMSPPSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-24-19(29)23-16(11-3-7-13(21)8-4-11)15(17(25)18(26)28-2)20(24,27)12-5-9-14(22)10-6-12/h3-10,15-16,27H,1-2H3,(H,23,29)/t15-,16+,20-/m0/s1.
What are the key properties of methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate?
methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate has a molecular weight of 453.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate is sourced from PubChem (CID 129419936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).