N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C18H18N2O5S3 — CID 6225549

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O
InChIInChI=1S/C18H18N2O5S3/c1-11(16(21)19-13-7-8-28(23,24)10-13)20-17(22)15(27-18(20)26)9-12-5-3-4-6-14(12)25-2/h3-9,11,13H,10H2,1-2H3,(H,19,21)/b15-9+
InChIKeyBWAMXUZHCREIIZ-OQLLNIDSSA-N
MW438.55 g/mol
LogP1.71
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6225549) has the molecular formula C18H18N2O5S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6225549
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O
InChIInChI=1S/C18H18N2O5S3/c1-11(16(21)19-13-7-8-28(23,24)10-13)20-17(22)15(27-18(20)26)9-12-5-3-4-6-14(12)25-2/h3-9,11,13H,10H2,1-2H3,(H,19,21)/b15-9+
InChIKeyBWAMXUZHCREIIZ-OQLLNIDSSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6225549) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is BWAMXUZHCREIIZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c1-11(16(21)19-13-7-8-28(23,24)10-13)20-17(22)15(27-18(20)26)9-12-5-3-4-6-14(12)25-2/h3-9,11,13H,10H2,1-2H3,(H,19,21)/b15-9+.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 438.55 g/mol, XLogP of 1.71, 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-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6225549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).