N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide

C25H19ClFN3O3S — CID 90129827

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C25H19ClFN3O3S/c26-21-8-7-18(15-20(21)24-19-5-2-1-4-16(19)10-11-28-24)29-25(31)17-6-9-23(22(27)14-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31)
InChIKeyXCTZSTAVMSDUPH-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.49
Rot. Bonds4

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide (PubChem CID 90129827) has the molecular formula C25H19ClFN3O3S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
PubChem CID90129827
Molecular FormulaC25H19ClFN3O3S
Molecular Weight495.96 g/mol
Exact Mass495.08
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C25H19ClFN3O3S/c26-21-8-7-18(15-20(21)24-19-5-2-1-4-16(19)10-11-28-24)29-25(31)17-6-9-23(22(27)14-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31)
InChIKeyXCTZSTAVMSDUPH-UHFFFAOYSA-N
XLogP5.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide (CID 90129827) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The InChIKey is XCTZSTAVMSDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S/c26-21-8-7-18(15-20(21)24-19-5-2-1-4-16(19)10-11-28-24)29-25(31)17-6-9-23(22(27)14-17)30-12-3-13-34(30,32)33/h1-2,4-11,14-15H,3,12-13H2,(H,29,31).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide has a molecular weight of 495.96 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 90129827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).