2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide

C19H22ClN3O5S — CID 46343856

IUPAC2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(Cc3ccccc3Cl)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C19H22ClN3O5S/c1-27-16-9-15(10-17(11-16)28-2)21-19(24)13-23-8-7-22(29(23,25)26)12-14-5-3-4-6-18(14)20/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,24)
InChIKeyCKLAFGIVFOTGMC-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.36
Rot. Bonds7

About 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 46343856) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID46343856
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(Cc3ccccc3Cl)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C19H22ClN3O5S/c1-27-16-9-15(10-17(11-16)28-2)21-19(24)13-23-8-7-22(29(23,25)26)12-14-5-3-4-6-18(14)20/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,24)
InChIKeyCKLAFGIVFOTGMC-UHFFFAOYSA-N
XLogP2.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 20921568
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20921387
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
N-(3-acetylphenyl)-2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952585
N-(3-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343845
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
N-(5-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343852
2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide
CID 20952576
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-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343866
N-(2-chlorophenyl)-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343734
N-(2,5-dimethoxyphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341905

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 46343856) is 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2CCN(Cc3ccccc3Cl)S2(=O)=O)cc(OC)c1.
What is the InChIKey of 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is CKLAFGIVFOTGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-27-16-9-15(10-17(11-16)28-2)21-19(24)13-23-8-7-22(29(23,25)26)12-14-5-3-4-6-18(14)20/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 46343856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).