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

C19H17N5O6S2 — CID 40833461

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

3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833461) has the molecular formula C19H17N5O6S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40833461
• Molecular Formula: C19H17N5O6S2
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.06
• IUPAC Name: 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)c1
• InChI: InChI=1S/C19H17N5O6S2/c1-29-14-7-11(8-15(9-14)30-2)17(26)21-18-22-23-19(32-18)31-10-16(25)20-12-3-5-13(6-4-12)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: RQFMCBDNXMGMTM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833461) is 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)c1.

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

The InChIKey is RQFMCBDNXMGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6S2/c1-29-14-7-11(8-15(9-14)30-2)17(26)21-18-22-23-19(32-18)31-10-16(25)20-12-3-5-13(6-4-12)24(27)28/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,26).

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

3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 475.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).