2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C20H15N3O3S3 — CID 55359336

IUPAC2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2)cs1
InChIInChI=1S/C20H15N3O3S3/c1-12-21-16(11-28-12)13-4-2-5-14(8-13)22-18(24)10-23-19(25)17(29-20(23)26)9-15-6-3-7-27-15/h2-9,11H,10H2,1H3,(H,22,24)/b17-9-
InChIKeyZXJRQCUIUYZDRX-MFOYZWKCSA-N
MW441.56 g/mol
LogP4.86
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 55359336) has the molecular formula C20H15N3O3S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
PubChem CID55359336
Molecular FormulaC20H15N3O3S3
Molecular Weight441.56 g/mol
Exact Mass441.03
IUPAC Name2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2)cs1
InChIInChI=1S/C20H15N3O3S3/c1-12-21-16(11-28-12)13-4-2-5-14(8-13)22-18(24)10-23-19(25)17(29-20(23)26)9-15-6-3-7-27-15/h2-9,11H,10H2,1H3,(H,22,24)/b17-9-
InChIKeyZXJRQCUIUYZDRX-MFOYZWKCSA-N
XLogP4.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.86
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

(E)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 30859343
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857
3-[[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 3747577
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 46688711
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
CID 6204106
butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126171250
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8850331
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 38405734

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 55359336) is 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)CN3C(=O)S/C(=C\c4cccs4)C3=O)c2)cs1.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The InChIKey is ZXJRQCUIUYZDRX-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15N3O3S3/c1-12-21-16(11-28-12)13-4-2-5-14(8-13)22-18(24)10-23-19(25)17(29-20(23)26)9-15-6-3-7-27-15/h2-9,11H,10H2,1H3,(H,22,24)/b17-9-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 55359336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).