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

C18H15ClN2O5S2 — CID 4899190

IUPAC2-[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
SMILESO=C(CN1C(=O)SC(=CC(Cl)=Cc2ccccc2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C18H15ClN2O5S2/c19-13(8-12-4-2-1-3-5-12)9-15-17(23)21(18(24)27-15)10-16(22)20-14-6-7-28(25,26)11-14/h1-9,14H,10-11H2,(H,20,22)
InChIKeyQJCCVJVIDGPUKV-UHFFFAOYSA-N
MW438.91 g/mol
LogP2.27
Rot. Bonds5

About 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

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 (PubChem CID 4899190) has the molecular formula C18H15ClN2O5S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID4899190
Molecular FormulaC18H15ClN2O5S2
Molecular Weight438.91 g/mol
Exact Mass438.01
IUPAC Name2-[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
SMILESO=C(CN1C(=O)SC(=CC(Cl)=Cc2ccccc2)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C18H15ClN2O5S2/c19-13(8-12-4-2-1-3-5-12)9-15-17(23)21(18(24)27-15)10-16(22)20-14-6-7-28(25,26)11-14/h1-9,14H,10-11H2,(H,20,22)
InChIKeyQJCCVJVIDGPUKV-UHFFFAOYSA-N
XLogP2.27
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-(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
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
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4912635
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6227091
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
3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7011006
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 97154053
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
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-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126356722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)SC(=CC(Cl)=Cc2ccccc2)C1=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is QJCCVJVIDGPUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S2/c19-13(8-12-4-2-1-3-5-12)9-15-17(23)21(18(24)27-15)10-16(22)20-14-6-7-28(25,26)11-14/h1-9,14H,10-11H2,(H,20,22).
What are the key properties of 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?
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 has a molecular weight of 438.91 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4899190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).