N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C13H12N4O3S — CID 896521

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H12N4O3S/c1-2-12-15-16-13(21-12)14-11(18)8-5-9-3-6-10(7-4-9)17(19)20/h3-8H,2H2,1H3,(H,14,16,18)
InChIKeyUUGANYRLIALIGM-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.66
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 896521) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID896521
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H12N4O3S/c1-2-12-15-16-13(21-12)14-11(18)8-5-9-3-6-10(7-4-9)17(19)20/h3-8H,2H2,1H3,(H,14,16,18)
InChIKeyUUGANYRLIALIGM-UHFFFAOYSA-N
XLogP2.66
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193532
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 7202879
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35505774

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 896521) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCc1nnc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UUGANYRLIALIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-12-15-16-13(21-12)14-11(18)8-5-9-3-6-10(7-4-9)17(19)20/h3-8H,2H2,1H3,(H,14,16,18).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 304.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).