(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C21H16ClFN4O2S — CID 17203493

IUPAC(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-13(17)5-10-18(28)24-21-26-25-20(30-21)14-11-19(29)27(12-14)16-8-6-15(23)7-9-16/h1-10,14H,11-12H2,(H,24,26,28)/b10-5+
InChIKeyRBMAUQNBABAGFC-BJMVGYQFSA-N
MW442.90 g/mol
LogP4.50
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 17203493) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID17203493
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-13(17)5-10-18(28)24-21-26-25-20(30-21)14-11-19(29)27(12-14)16-8-6-15(23)7-9-16/h1-10,14H,11-12H2,(H,24,26,28)/b10-5+
InChIKeyRBMAUQNBABAGFC-BJMVGYQFSA-N
XLogP4.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498
(E)-3-(2-chlorophenyl)-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203495
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490
(E)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 17203505
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17203029
2-[(2-chlorophenyl)methylsulfanyl]-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204288
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204228
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17203479
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 30279764

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 17203493) is (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is RBMAUQNBABAGFC-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-13(17)5-10-18(28)24-21-26-25-20(30-21)14-11-19(29)27(12-14)16-8-6-15(23)7-9-16/h1-10,14H,11-12H2,(H,24,26,28)/b10-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 442.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 17203493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).