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

C18H14N4O3S — CID 6024979

IUPAC(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C18H14N4O3S/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23)/b10-9+
InChIKeyZKXCIGVGLUDUSN-MDZDMXLPSA-N
MW366.40 g/mol
LogP3.69
Rot. Bonds6

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

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6024979) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID6024979
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C18H14N4O3S/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23)/b10-9+
InChIKeyZKXCIGVGLUDUSN-MDZDMXLPSA-N
XLogP3.69
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.69
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 (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-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

3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 3599557
(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 6024979) is (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ZKXCIGVGLUDUSN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23)/b10-9+.
What are the key properties of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 366.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6024979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).