3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C13H15FN4O2S2 — CID 167796792

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2ccc(F)c(N3CCCS3(=O)=O)c2)s1
InChIInChI=1S/C13H15FN4O2S2/c1-9-16-17-13(21-9)8-15-10-3-4-11(14)12(7-10)18-5-2-6-22(18,19)20/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyGAWVMGMVIKHFJH-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.14
Rot. Bonds4

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 167796792) has the molecular formula C13H15FN4O2S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID167796792
Molecular FormulaC13H15FN4O2S2
Molecular Weight342.42 g/mol
Exact Mass342.06
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2ccc(F)c(N3CCCS3(=O)=O)c2)s1
InChIInChI=1S/C13H15FN4O2S2/c1-9-16-17-13(21-9)8-15-10-3-4-11(14)12(7-10)18-5-2-6-22(18,19)20/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyGAWVMGMVIKHFJH-UHFFFAOYSA-N
XLogP2.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 167796792) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2ccc(F)c(N3CCCS3(=O)=O)c2)s1.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is GAWVMGMVIKHFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S2/c1-9-16-17-13(21-9)8-15-10-3-4-11(14)12(7-10)18-5-2-6-22(18,19)20/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 342.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 167796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).