(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C20H16FN3O2S — CID 16682438

IUPAC(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccccc1N1C(=O)C(Cc2ccc(F)cc2)S/C1=C(\C#N)C(N)=O
InChIInChI=1S/C20H16FN3O2S/c1-12-4-2-3-5-16(12)24-19(26)17(10-13-6-8-14(21)9-7-13)27-20(24)15(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25)/b20-15+
InChIKeyHDXRTBBINCBCIB-HMMYKYKNSA-N
MW381.43 g/mol
LogP3.05
Rot. Bonds4

About (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 16682438) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID16682438
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccccc1N1C(=O)C(Cc2ccc(F)cc2)S/C1=C(\C#N)C(N)=O
InChIInChI=1S/C20H16FN3O2S/c1-12-4-2-3-5-16(12)24-19(26)17(10-13-6-8-14(21)9-7-13)27-20(24)15(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25)/b20-15+
InChIKeyHDXRTBBINCBCIB-HMMYKYKNSA-N
XLogP3.05
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(2-methylphenyl)acetamide
CID 3109980
(2Z)-2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetamide
CID 1937622
5-Benzyl-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3976167
5-Benzyl-3-phenylthiazolidine-2,4-dione
CID 290163
(Z)-2-(5-(4-fluorobenzyl)-4-oxo-3-phenylthiazolidin-2-ylidene)-3-morpholino-3-oxopropanenitrile
CID 5794278
(Z)-2-cyano-2-(5-(4-fluorobenzyl)-4-oxo-3-phenylthiazolidin-2-ylidene)acetamide
CID 5842484
(E)-2-cyano-2-(5-(4-fluorobenzyl)-4-oxo-3-phenylthiazolidin-2-ylidene)-N-methylacetamide
CID 16426570
(E)-2-cyano-2-(5-ethyl-3-(4-fluorophenyl)-4-oxothiazolidin-2-ylidene)acetamide
CID 665552
(E)-2-cyano-2-(3-(4-fluorophenyl)-5-methyl-4-oxothiazolidin-2-ylidene)acetamide
CID 665865
5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 2998145
(2E)-2-cyano-3-[(2-methylbenzyl)thio]-3-[(2-methylphenyl)amino]acrylamide
CID 12004990
2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 2910548

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 16682438) is (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccccc1N1C(=O)C(Cc2ccc(F)cc2)S/C1=C(\C#N)C(N)=O.
What is the InChIKey of (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is HDXRTBBINCBCIB-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-12-4-2-3-5-16(12)24-19(26)17(10-13-6-8-14(21)9-7-13)27-20(24)15(11-22)18(23)25/h2-9,17H,10H2,1H3,(H2,23,25)/b20-15+.
What are the key properties of (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 381.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 16682438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).