N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H19ClFN3O3S — CID 126234762

IUPACN-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c23-15-5-1-2-6-17(15)25-20(28)13-27-21(29)19(31-22(27)30)12-14-7-8-18(16(24)11-14)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28)/b19-12+
InChIKeyZIHJQGPERJSQQK-XDHOZWIPSA-N
MW459.93 g/mol
LogP4.75
Rot. Bonds5

About N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126234762) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126234762
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC NameN-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c23-15-5-1-2-6-17(15)25-20(28)13-27-21(29)19(31-22(27)30)12-14-7-8-18(16(24)11-14)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28)/b19-12+
InChIKeyZIHJQGPERJSQQK-XDHOZWIPSA-N
XLogP4.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226955
2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 5455746
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126081218
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
N-(2-chlorophenyl)-2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126241509
2-[(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236764
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126387508
2-[(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126241582
(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109593
N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242319

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126234762) is N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is ZIHJQGPERJSQQK-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-15-5-1-2-6-17(15)25-20(28)13-27-21(29)19(31-22(27)30)12-14-7-8-18(16(24)11-14)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28)/b19-12+.
What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 459.93 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126234762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).