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

C23H21N5O4S — CID 17203798

IUPAC(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(N2CC(c3nnc(NC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)s3)CC2=O)cc1
InChIInChI=1S/C23H21N5O4S/c1-2-15-3-8-18(9-4-15)27-14-17(13-21(27)30)22-25-26-23(33-22)24-20(29)12-7-16-5-10-19(11-6-16)28(31)32/h3-12,17H,2,13-14H2,1H3,(H,24,26,29)/b12-7+
InChIKeyHVSYILZGLPICMY-KPKJPENVSA-N
MW463.52 g/mol
LogP4.18
Rot. Bonds7

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

(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17203798) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17203798
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(N2CC(c3nnc(NC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)s3)CC2=O)cc1
InChIInChI=1S/C23H21N5O4S/c1-2-15-3-8-18(9-4-15)27-14-17(13-21(27)30)22-25-26-23(33-22)24-20(29)12-7-16-5-10-19(11-6-16)28(31)32/h3-12,17H,2,13-14H2,1H3,(H,24,26,29)/b12-7+
InChIKeyHVSYILZGLPICMY-KPKJPENVSA-N
XLogP4.18
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 17203317
N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 17203531
(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
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203780
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40965970
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 17203798) is (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is CCc1ccc(N2CC(c3nnc(NC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)s3)CC2=O)cc1.
What is the InChIKey of (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HVSYILZGLPICMY-KPKJPENVSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-2-15-3-8-18(9-4-15)27-14-17(13-21(27)30)22-25-26-23(33-22)24-20(29)12-7-16-5-10-19(11-6-16)28(31)32/h3-12,17H,2,13-14H2,1H3,(H,24,26,29)/b12-7+.
What are the key properties of (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 463.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17203798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).