methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate

C11H22Cl2N3O4PS — CID 67930223

IUPACmethyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(CCOP(N)(=O)N(CCCl)CCCl)N1
InChIInChI=1S/C11H22Cl2N3O4PS/c1-19-11(17)9-8-22-10(15-9)2-7-20-21(14,18)16(5-3-12)6-4-13/h9-10,15H,2-8H2,1H3,(H2,14,18)
InChIKeyLODQYBTYYMPCJM-UHFFFAOYSA-N
MW394.26 g/mol
LogP1.44
Rot. Bonds10

About methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate

methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 67930223) has the molecular formula C11H22Cl2N3O4PS and a molecular weight of 394.26 g/mol. Its IUPAC name is methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate
PubChem CID67930223
Molecular FormulaC11H22Cl2N3O4PS
Molecular Weight394.26 g/mol
Exact Mass393.04
IUPAC Namemethyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(CCOP(N)(=O)N(CCCl)CCCl)N1
InChIInChI=1S/C11H22Cl2N3O4PS/c1-19-11(17)9-8-22-10(15-9)2-7-20-21(14,18)16(5-3-12)6-4-13/h9-10,15H,2-8H2,1H3,(H2,14,18)
InChIKeyLODQYBTYYMPCJM-UHFFFAOYSA-N
XLogP1.44
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate (CID 67930223) is methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(CCOP(N)(=O)N(CCCl)CCCl)N1.
What is the InChIKey of methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is LODQYBTYYMPCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22Cl2N3O4PS/c1-19-11(17)9-8-22-10(15-9)2-7-20-21(14,18)16(5-3-12)6-4-13/h9-10,15H,2-8H2,1H3,(H2,14,18).
What are the key properties of methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate?
methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 394.26 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 67930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).