N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C17H16N2O6S2 — CID 6222244

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C17H16N2O6S2/c1-25-13-4-2-3-11(7-13)8-14-16(21)19(17(22)26-14)9-15(20)18-12-5-6-27(23,24)10-12/h2-8,12H,9-10H2,1H3,(H,18,20)/b14-8-
InChIKeyGLILFSAMSOGKJP-ZSOIEALJSA-N
MW408.46 g/mol
LogP1.16
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6222244) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID6222244
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C17H16N2O6S2/c1-25-13-4-2-3-11(7-13)8-14-16(21)19(17(22)26-14)9-15(20)18-12-5-6-27(23,24)10-12/h2-8,12H,9-10H2,1H3,(H,18,20)/b14-8-
InChIKeyGLILFSAMSOGKJP-ZSOIEALJSA-N
XLogP1.16
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
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-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 6222244) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is GLILFSAMSOGKJP-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-25-13-4-2-3-11(7-13)8-14-16(21)19(17(22)26-14)9-15(20)18-12-5-6-27(23,24)10-12/h2-8,12H,9-10H2,1H3,(H,18,20)/b14-8-.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6222244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).