2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C18H18N2O5S2 — CID 20896758

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O5S2/c21-18-10-12-26(22,23)20(18)16-5-7-17(8-6-16)27(24,25)19-11-9-14-3-1-2-4-15(14)13-19/h1-8H,9-13H2
InChIKeyDVTNITLOYYPKBT-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.50
Rot. Bonds3

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 20896758) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID20896758
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O5S2/c21-18-10-12-26(22,23)20(18)16-5-7-17(8-6-16)27(24,25)19-11-9-14-3-1-2-4-15(14)13-19/h1-8H,9-13H2
InChIKeyDVTNITLOYYPKBT-UHFFFAOYSA-N
XLogP1.50
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Related Compounds

2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22694479
1,1-dioxo-2-(4-piperidin-1-ylsulfonylphenyl)-1,2-thiazolidin-3-one
CID 22694442
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695002
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22694958
2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695230
2-[4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 110311400
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255
2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
CID 122193901
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
2-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695035
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 20896758) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is DVTNITLOYYPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-18-10-12-26(22,23)20(18)16-5-7-17(8-6-16)27(24,25)19-11-9-14-3-1-2-4-15(14)13-19/h1-8H,9-13H2.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 406.49 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 20896758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).