5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate

C21H20N4O8S3 — CID 143690720

About 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate

5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate (PubChem CID 143690720) has the molecular formula C21H20N4O8S3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate.

Molecular Properties

• Compound Name: 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
• PubChem CID: 143690720
• Molecular Formula: C21H20N4O8S3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.04
• IUPAC Name: 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
• SMILES: COc1cc(/C=C/C(=O)OCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S)cc1.Nc1n[nH]c(=S)s1
• InChI: InChI=1S/C19H17NO8S.C2H3N3S2/c1-25-17-12-13(3-9-18(21)26-10-11-27-20(23)24)2-8-16(17)28-19(22)14-4-6-15(29)7-5-14;3-1-4-5-2(6)7-1/h2-9,12,29H,10-11H2,1H3;(H2,3,4)(H,5,6)/b9-3+
• InChIKey: SKDAHDHIWARFDA-JSGFVSQVSA-N
• XLogP: 3.75
• TPSA: 168.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?

The IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate (CID 143690720) is 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate.

What is the SMILES notation for 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?

The canonical SMILES for 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate is COc1cc(/C=C/C(=O)OCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S)cc1.Nc1n[nH]c(=S)s1.

What is the InChIKey of 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?

The InChIKey is SKDAHDHIWARFDA-JSGFVSQVSA-N. The full InChI is InChI=1S/C19H17NO8S.C2H3N3S2/c1-25-17-12-13(3-9-18(21)26-10-11-27-20(23)24)2-8-16(17)28-19(22)14-4-6-15(29)7-5-14;3-1-4-5-2(6)7-1/h2-9,12,29H,10-11H2,1H3;(H2,3,4)(H,5,6)/b9-3+;.

What are the key properties of 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate?

5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate has a molecular weight of 552.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate is sourced from PubChem (CID 143690720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).