2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one

C9H18Cl2N3O3PS — CID 88517276

IUPAC2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one
SMILESNP(=O)(OCCC1NC(=O)CS1)N(CCCl)CCCl
InChIInChI=1S/C9H18Cl2N3O3PS/c10-2-4-14(5-3-11)18(12,16)17-6-1-9-13-8(15)7-19-9/h9H,1-7H2,(H2,12,16)(H,13,15)
InChIKeyIODRIDLCPNTCIB-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.43
Rot. Bonds9

About 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one

2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one (PubChem CID 88517276) has the molecular formula C9H18Cl2N3O3PS and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one
PubChem CID88517276
Molecular FormulaC9H18Cl2N3O3PS
Molecular Weight350.21 g/mol
Exact Mass349.02
IUPAC Name2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one
SMILESNP(=O)(OCCC1NC(=O)CS1)N(CCCl)CCCl
InChIInChI=1S/C9H18Cl2N3O3PS/c10-2-4-14(5-3-11)18(12,16)17-6-1-9-13-8(15)7-19-9/h9H,1-7H2,(H2,12,16)(H,13,15)
InChIKeyIODRIDLCPNTCIB-UHFFFAOYSA-N
XLogP1.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one (CID 88517276) is 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one is NP(=O)(OCCC1NC(=O)CS1)N(CCCl)CCCl.
What is the InChIKey of 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one?
The InChIKey is IODRIDLCPNTCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2N3O3PS/c10-2-4-14(5-3-11)18(12,16)17-6-1-9-13-8(15)7-19-9/h9H,1-7H2,(H2,12,16)(H,13,15).
What are the key properties of 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one?
2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one has a molecular weight of 350.21 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 88517276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).