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

C18H18N2O5S3 — CID 6226673

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C18H18N2O5S3/c1-25-14-4-2-3-12(9-14)10-15-17(22)20(18(26)27-15)7-5-16(21)19-13-6-8-28(23,24)11-13/h2-4,6,8-10,13H,5,7,11H2,1H3,(H,19,21)/b15-10-
InChIKeyKPJZRDIHYPWWCZ-GDNBJRDFSA-N
MW438.55 g/mol
LogP1.71
Rot. Bonds6

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6226673) 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)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6226673
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C18H18N2O5S3/c1-25-14-4-2-3-12(9-14)10-15-17(22)20(18(26)27-15)7-5-16(21)19-13-6-8-28(23,24)11-13/h2-4,6,8-10,13H,5,7,11H2,1H3,(H,19,21)/b15-10-
InChIKeyKPJZRDIHYPWWCZ-GDNBJRDFSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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)-3-[(5Z)-5-[(3-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)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6226673) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-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)-3-[(5Z)-5-[(3-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)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1cccc(/C=C2\SC(=S)N(CCC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is KPJZRDIHYPWWCZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c1-25-14-4-2-3-12(9-14)10-15-17(22)20(18(26)27-15)7-5-16(21)19-13-6-8-28(23,24)11-13/h2-4,6,8-10,13H,5,7,11H2,1H3,(H,19,21)/b15-10-.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-[(3-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, 6 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)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6226673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).