2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C19H19ClFN3O5S — CID 46343878

IUPAC2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClFN3O5S/c20-16-9-14(21)2-1-13(16)11-23-5-6-24(30(23,26)27)12-19(25)22-15-3-4-17-18(10-15)29-8-7-28-17/h1-4,9-10H,5-8,11-12H2,(H,22,25)
InChIKeyRKYYGOPAEKHJTJ-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.25
Rot. Bonds5

About 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 46343878) has the molecular formula C19H19ClFN3O5S and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID46343878
Molecular FormulaC19H19ClFN3O5S
Molecular Weight455.90 g/mol
Exact Mass455.07
IUPAC Name2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClFN3O5S/c20-16-9-14(21)2-1-13(16)11-23-5-6-24(30(23,26)27)12-19(25)22-15-3-4-17-18(10-15)29-8-7-28-17/h1-4,9-10H,5-8,11-12H2,(H,22,25)
InChIKeyRKYYGOPAEKHJTJ-UHFFFAOYSA-N
XLogP2.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343866
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 46343871
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 20921434
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343867
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343722
1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone
CID 46341820
2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(3-fluorophenyl)acetamide
CID 46343891
N-(3,4-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46279672
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 46343856
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 46343878) is 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is RKYYGOPAEKHJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O5S/c20-16-9-14(21)2-1-13(16)11-23-5-6-24(30(23,26)27)12-19(25)22-15-3-4-17-18(10-15)29-8-7-28-17/h1-4,9-10H,5-8,11-12H2,(H,22,25).
What are the key properties of 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 455.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 46343878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).