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

C17H16BrClFN3O3S — CID 46343866

IUPACN-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrClFN3O3S/c18-13-2-5-15(6-3-13)21-17(24)11-23-8-7-22(27(23,25)26)10-12-1-4-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,24)
InChIKeyAVTNWSSZKAFBFP-UHFFFAOYSA-N
MW476.76 g/mol
LogP3.24
Rot. Bonds5

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

N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide (PubChem CID 46343866) has the molecular formula C17H16BrClFN3O3S and a molecular weight of 476.76 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
PubChem CID46343866
Molecular FormulaC17H16BrClFN3O3S
Molecular Weight476.76 g/mol
Exact Mass474.98
IUPAC NameN-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrClFN3O3S/c18-13-2-5-15(6-3-13)21-17(24)11-23-8-7-22(27(23,25)26)10-12-1-4-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,24)
InChIKeyAVTNWSSZKAFBFP-UHFFFAOYSA-N
XLogP3.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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
2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 46341827
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
1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone
CID 46341820
N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46279725
2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-phenylacetamide
CID 46506620
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide (CID 46343866) is N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide is O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
The InChIKey is AVTNWSSZKAFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3S/c18-13-2-5-15(6-3-13)21-17(24)11-23-8-7-22(27(23,25)26)10-12-1-4-14(20)9-16(12)19/h1-6,9H,7-8,10-11H2,(H,21,24).
What are the key properties of N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide?
N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide has a molecular weight of 476.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide is sourced from PubChem (CID 46343866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).