N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide

C20H17ClN2O6S — CID 118731317

IUPACN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O6S/c1-27-14-6-11(8-16-19(25)23-20(26)30-16)7-15(28-2)18(14)29-10-17(24)22-13-5-3-4-12(21)9-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25,26)/b16-8-
InChIKeyBDXSWWDHEVNYKJ-PXNMLYILSA-N
MW448.88 g/mol
LogP3.70
Rot. Bonds7

About N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide

N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide (PubChem CID 118731317) has the molecular formula C20H17ClN2O6S and a molecular weight of 448.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
PubChem CID118731317
Molecular FormulaC20H17ClN2O6S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC NameN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O6S/c1-27-14-6-11(8-16-19(25)23-20(26)30-16)7-15(28-2)18(14)29-10-17(24)22-13-5-3-4-12(21)9-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25,26)/b16-8-
InChIKeyBDXSWWDHEVNYKJ-PXNMLYILSA-N
XLogP3.70
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide (CID 118731317) is N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide?
The InChIKey is BDXSWWDHEVNYKJ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H17ClN2O6S/c1-27-14-6-11(8-16-19(25)23-20(26)30-16)7-15(28-2)18(14)29-10-17(24)22-13-5-3-4-12(21)9-13/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25,26)/b16-8-.
What are the key properties of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide?
N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide has a molecular weight of 448.88 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]acetamide is sourced from PubChem (CID 118731317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).