3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione

C10H14IN3O4S — CID 136533230

IUPAC3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(CCN2CCCS2(=O)=O)c1=O
InChIInChI=1S/C10H14IN3O4S/c1-12-7-8(11)9(15)14(10(12)16)5-4-13-3-2-6-19(13,17)18/h7H,2-6H2,1H3
InChIKeyOQYTVHROSPHSOS-UHFFFAOYSA-N
MW399.21 g/mol
LogP-0.81
Rot. Bonds3

About 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione

3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione (PubChem CID 136533230) has the molecular formula C10H14IN3O4S and a molecular weight of 399.21 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione
PubChem CID136533230
Molecular FormulaC10H14IN3O4S
Molecular Weight399.21 g/mol
Exact Mass398.97
IUPAC Name3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(CCN2CCCS2(=O)=O)c1=O
InChIInChI=1S/C10H14IN3O4S/c1-12-7-8(11)9(15)14(10(12)16)5-4-13-3-2-6-19(13,17)18/h7H,2-6H2,1H3
InChIKeyOQYTVHROSPHSOS-UHFFFAOYSA-N
XLogP-0.81
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione (CID 136533230) is 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione is Cn1cc(I)c(=O)n(CCN2CCCS2(=O)=O)c1=O.
What is the InChIKey of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione?
The InChIKey is OQYTVHROSPHSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O4S/c1-12-7-8(11)9(15)14(10(12)16)5-4-13-3-2-6-19(13,17)18/h7H,2-6H2,1H3.
What are the key properties of 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione?
3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione has a molecular weight of 399.21 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-iodo-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136533230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).