2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide

C34H30N6O10S3 — CID 4167937

About 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide

2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide (PubChem CID 4167937) has the molecular formula C34H30N6O10S3 and a molecular weight of 778.85 g/mol. Its IUPAC name is 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 4167937
• Molecular Formula: C34H30N6O10S3
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.12
• IUPAC Name: 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide
• SMILES: CCOc1ccc(Oc2cc(NC(=O)CSc3nnc(SCC(=O)Nc4cc(Oc5ccc(OCC)cc5)cc([N+](=O)[O-])c4)s3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C34H30N6O10S3/c1-3-47-25-5-9-27(10-6-25)49-29-15-21(13-23(17-29)39(43)44)35-31(41)19-51-33-37-38-34(53-33)52-20-32(42)36-22-14-24(40(45)46)18-30(16-22)50-28-11-7-26(8-12-28)48-4-2/h5-18H,3-4,19-20H2,1-2H3,(H,35,41)(H,36,42)
• InChIKey: OBOOVMGJOPSQTK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 207.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

The IUPAC name of 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide (CID 4167937) is 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide.

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

The canonical SMILES for 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide is CCOc1ccc(Oc2cc(NC(=O)CSc3nnc(SCC(=O)Nc4cc(Oc5ccc(OCC)cc5)cc([N+](=O)[O-])c4)s3)cc([N+](=O)[O-])c2)cc1.

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

The InChIKey is OBOOVMGJOPSQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O10S3/c1-3-47-25-5-9-27(10-6-25)49-29-15-21(13-23(17-29)39(43)44)35-31(41)19-51-33-37-38-34(53-33)52-20-32(42)36-22-14-24(40(45)46)18-30(16-22)50-28-11-7-26(8-12-28)48-4-2/h5-18H,3-4,19-20H2,1-2H3,(H,35,41)(H,36,42).

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

2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 778.85 g/mol, XLogP of 8.20, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 4167937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).