N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide

C19H20Cl2FN3O5S — CID 46343867

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H20Cl2FN3O5S/c1-29-17-9-18(30-2)16(8-15(17)21)23-19(26)11-25-6-5-24(31(25,27)28)10-12-3-4-13(22)7-14(12)20/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,26)
InChIKeyAPOZXRWZJGRLCK-UHFFFAOYSA-N
MW492.36 g/mol
LogP3.15
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide (PubChem CID 46343867) has the molecular formula C19H20Cl2FN3O5S and a molecular weight of 492.36 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
PubChem CID46343867
Molecular FormulaC19H20Cl2FN3O5S
Molecular Weight492.36 g/mol
Exact Mass491.05
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1Cl
InChIInChI=1S/C19H20Cl2FN3O5S/c1-29-17-9-18(30-2)16(8-15(17)21)23-19(26)11-25-6-5-24(31(25,27)28)10-12-3-4-13(22)7-14(12)20/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,26)
InChIKeyAPOZXRWZJGRLCK-UHFFFAOYSA-N
XLogP3.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 20921434
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 46343871
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46343878
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199107
N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 37385958
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 46343856
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405379
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952635
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The IUPAC name of 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) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide is COc1cc(OC)c(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The InChIKey is APOZXRWZJGRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN3O5S/c1-29-17-9-18(30-2)16(8-15(17)21)23-19(26)11-25-6-5-24(31(25,27)28)10-12-3-4-13(22)7-14(12)20/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,26).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide has a molecular weight of 492.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide is sourced from PubChem (CID 46343867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).