2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C14H17FN2O3S — CID 75385778

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C14H17FN2O3S/c15-13-3-2-11-4-6-16(9-12(11)8-13)14(18)10-17-5-1-7-21(17,19)20/h2-3,8H,1,4-7,9-10H2
InChIKeyUDYCPRNABWKFRA-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.75
Rot. Bonds2

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 75385778) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID75385778
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C14H17FN2O3S/c15-13-3-2-11-4-6-16(9-12(11)8-13)14(18)10-17-5-1-7-21(17,19)20/h2-3,8H,1,4-7,9-10H2
InChIKeyUDYCPRNABWKFRA-UHFFFAOYSA-N
XLogP0.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 75385778) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCCS1(=O)=O)N1CCc2ccc(F)cc2C1.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UDYCPRNABWKFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-13-3-2-11-4-6-16(9-12(11)8-13)14(18)10-17-5-1-7-21(17,19)20/h2-3,8H,1,4-7,9-10H2.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 312.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 75385778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).