3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide

C22H21FN2O3S — CID 46074021

IUPAC3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H21FN2O3S/c1-14(2)24(3)20(26)17-6-4-5-16(11-17)12-19-21(27)25(22(28)29-19)13-15-7-9-18(23)10-8-15/h4-12,14H,13H2,1-3H3/b19-12-
InChIKeyGJUFIDFHETUNDE-UNOMPAQXSA-N
MW412.49 g/mol
LogP4.54
Rot. Bonds5

About 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide

3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 46074021) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID46074021
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H21FN2O3S/c1-14(2)24(3)20(26)17-6-4-5-16(11-17)12-19-21(27)25(22(28)29-19)13-15-7-9-18(23)10-8-15/h4-12,14H,13H2,1-3H3/b19-12-
InChIKeyGJUFIDFHETUNDE-UNOMPAQXSA-N
XLogP4.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46074187
(5Z)-5-[(3-aminophenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73356429
2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 46074179
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75140355
3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140376
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666759
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231275
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229060
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663978
[4-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46853944

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 46074021) is 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is GJUFIDFHETUNDE-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14(2)24(3)20(26)17-6-4-5-16(11-17)12-19-21(27)25(22(28)29-19)13-15-7-9-18(23)10-8-15/h4-12,14H,13H2,1-3H3/b19-12-.
What are the key properties of 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide?
3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 412.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 46074021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).