6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione

C20H21N3O4S — CID 154842662

IUPAC6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(c2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2)NC(=O)N1
InChIInChI=1S/C20H21N3O4S/c24-19-12-18(21-20(25)22-19)16-7-5-15(6-8-16)17-4-1-3-14(11-17)13-23-9-2-10-28(23,26)27/h1,3-8,11,18H,2,9-10,12-13H2,(H2,21,22,24,25)
InChIKeyREUJZRDFTDCBGT-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.16
Rot. Bonds4

About 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione

6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 154842662) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID154842662
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(c2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2)NC(=O)N1
InChIInChI=1S/C20H21N3O4S/c24-19-12-18(21-20(25)22-19)16-7-5-15(6-8-16)17-4-1-3-14(11-17)13-23-9-2-10-28(23,26)27/h1,3-8,11,18H,2,9-10,12-13H2,(H2,21,22,24,25)
InChIKeyREUJZRDFTDCBGT-UHFFFAOYSA-N
XLogP2.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 154842662) is 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CC(c2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2)NC(=O)N1.
What is the InChIKey of 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is REUJZRDFTDCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19-12-18(21-20(25)22-19)16-7-5-15(6-8-16)17-4-1-3-14(11-17)13-23-9-2-10-28(23,26)27/h1,3-8,11,18H,2,9-10,12-13H2,(H2,21,22,24,25).
What are the key properties of 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione?
6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 399.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 154842662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).