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

C17H16N2O4S3 — CID 6389621

IUPAC2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESCC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C17H16N2O4S3/c1-11(15(20)18-13-7-8-26(22,23)10-13)19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-9,11,13H,10H2,1H3,(H,18,20)/b14-9+
InChIKeyUQGDQBYMMKVNTA-NTEUORMPSA-N
MW408.53 g/mol
LogP1.70
Rot. Bonds4

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

2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (PubChem CID 6389621) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.

Molecular Properties

Compound Name2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
PubChem CID6389621
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC Name2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESCC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C17H16N2O4S3/c1-11(15(20)18-13-7-8-26(22,23)10-13)19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-9,11,13H,10H2,1H3,(H,18,20)/b14-9+
InChIKeyUQGDQBYMMKVNTA-NTEUORMPSA-N
XLogP1.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The IUPAC name of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (CID 6389621) is 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.
What is the SMILES notation for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The canonical SMILES for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The InChIKey is UQGDQBYMMKVNTA-NTEUORMPSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c1-11(15(20)18-13-7-8-26(22,23)10-13)19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-9,11,13H,10H2,1H3,(H,18,20)/b14-9+.
What are the key properties of 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide has a molecular weight of 408.53 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is sourced from PubChem (CID 6389621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).