(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C19H15N5O4S2 — CID 2295628

About (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 2295628) has the molecular formula C19H15N5O4S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 2295628
• Molecular Formula: C19H15N5O4S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.06
• IUPAC Name: (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C19H15N5O4S2/c25-16(10-9-13-5-2-1-3-6-13)21-18-22-23-19(30-18)29-12-17(26)20-14-7-4-8-15(11-14)24(27)28/h1-11H,12H2,(H,20,26)(H,21,22,25)/b10-9+
• InChIKey: BPFJHRRQFANRJG-MDZDMXLPSA-N
• XLogP: 3.83
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 2295628) is (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1.

What is the InChIKey of (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The InChIKey is BPFJHRRQFANRJG-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H15N5O4S2/c25-16(10-9-13-5-2-1-3-6-13)21-18-22-23-19(30-18)29-12-17(26)20-14-7-4-8-15(11-14)24(27)28/h1-11H,12H2,(H,20,26)(H,21,22,25)/b10-9+.

What are the key properties of (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2295628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).