N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C15H14N2O5S3 — CID 6225276

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C15H14N2O5S3/c18-13(16-10-4-7-25(21,22)9-10)3-5-17-14(19)12(24-15(17)20)8-11-2-1-6-23-11/h1-2,4,6-8,10H,3,5,9H2,(H,16,18)/b12-8-
InChIKeyVWRSUQVLEUJCPG-WQLSENKSSA-N
MW398.49 g/mol
LogP1.60
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6225276) has the molecular formula C15H14N2O5S3 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID6225276
Molecular FormulaC15H14N2O5S3
Molecular Weight398.49 g/mol
Exact Mass398.01
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C15H14N2O5S3/c18-13(16-10-4-7-25(21,22)9-10)3-5-17-14(19)12(24-15(17)20)8-11-2-1-6-23-11/h1-2,4,6-8,10H,3,5,9H2,(H,16,18)/b12-8-
InChIKeyVWRSUQVLEUJCPG-WQLSENKSSA-N
XLogP1.60
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.60
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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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4901456
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 41067642
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 6226919
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 51664533
3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51664264
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6226060
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 56730807
N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4870112
2-[5-(2-chloro-3-phenylprop-2-enylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 4899190

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 6225276) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is VWRSUQVLEUJCPG-WQLSENKSSA-N. The full InChI is InChI=1S/C15H14N2O5S3/c18-13(16-10-4-7-25(21,22)9-10)3-5-17-14(19)12(24-15(17)20)8-11-2-1-6-23-11/h1-2,4,6-8,10H,3,5,9H2,(H,16,18)/b12-8-.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 1.60, 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)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6225276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).