N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C20H17N5O4S — CID 17311817

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H17N5O4S/c1-2-18-23-24-20(30-18)22-19(27)15-8-3-4-9-16(15)21-17(26)11-10-13-6-5-7-14(12-13)25(28)29/h3-12H,2H2,1H3,(H,21,26)(H,22,24,27)/b11-10+
InChIKeyPUTPDQPLJDZTJY-ZHACJKMWSA-N
MW423.45 g/mol
LogP3.91
Rot. Bonds7

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17311817) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17311817
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCc1nnc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H17N5O4S/c1-2-18-23-24-20(30-18)22-19(27)15-8-3-4-9-16(15)21-17(26)11-10-13-6-5-7-14(12-13)25(28)29/h3-12H,2H2,1H3,(H,21,26)(H,22,24,27)/b11-10+
InChIKeyPUTPDQPLJDZTJY-ZHACJKMWSA-N
XLogP3.91
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
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'}

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide 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

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45018806
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17311817) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is CCc1nnc(NC(=O)c2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is PUTPDQPLJDZTJY-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-2-18-23-24-20(30-18)22-19(27)15-8-3-4-9-16(15)21-17(26)11-10-13-6-5-7-14(12-13)25(28)29/h3-12H,2H2,1H3,(H,21,26)(H,22,24,27)/b11-10+.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 423.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17311817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).