2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

C16H13ClN2O5S2 — CID 6226919

IUPAC2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H13ClN2O5S2/c17-12-4-2-1-3-10(12)7-13-15(21)19(16(22)25-13)8-14(20)18-11-5-6-26(23,24)9-11/h1-7,11H,8-9H2,(H,18,20)/b13-7-
InChIKeyVUHYYRPKQWISRA-QPEQYQDCSA-N
MW412.88 g/mol
LogP1.80
Rot. Bonds4

About 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 6226919) has the molecular formula C16H13ClN2O5S2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
PubChem CID6226919
Molecular FormulaC16H13ClN2O5S2
Molecular Weight412.88 g/mol
Exact Mass412.00
IUPAC Name2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H13ClN2O5S2/c17-12-4-2-1-3-10(12)7-13-15(21)19(16(22)25-13)8-14(20)18-11-5-6-26(23,24)9-11/h1-7,11H,8-9H2,(H,18,20)/b13-7-
InChIKeyVUHYYRPKQWISRA-QPEQYQDCSA-N
XLogP1.80
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 51.80
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-[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
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
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
(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51834073
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-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40986280
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
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
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 18808529
5-[(2-chlorophenyl)methylidene]-3-[(cyclohexylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 171132084

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The IUPAC name of 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) is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-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-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The InChIKey is VUHYYRPKQWISRA-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H13ClN2O5S2/c17-12-4-2-1-3-10(12)7-13-15(21)19(16(22)25-13)8-14(20)18-11-5-6-26(23,24)9-11/h1-7,11H,8-9H2,(H,18,20)/b13-7-.
What are the key properties of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 412.88 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 6226919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).