3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H17N5O4S2 — CID 40832808

About 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832808) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40832808
• Molecular Formula: C19H17N5O4S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.07
• IUPAC Name: 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)c1
• InChI: InChI=1S/C19H17N5O4S2/c1-11-6-12(2)8-13(7-11)17(26)21-18-22-23-19(30-18)29-10-16(25)20-14-4-3-5-15(9-14)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: LSRALZYDYLKVMA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832808) is 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)c1.

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

The InChIKey is LSRALZYDYLKVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-11-6-12(2)8-13(7-11)17(26)21-18-22-23-19(30-18)29-10-16(25)20-14-4-3-5-15(9-14)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26).

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

3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).