3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate

C26H42N4O8S2 — CID 154038889

About 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate

3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate (PubChem CID 154038889) has the molecular formula C26H42N4O8S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate
• PubChem CID: 154038889
• Molecular Formula: C26H42N4O8S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.24
• IUPAC Name: 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate
• SMILES: CCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCC=NS(=O)(=O)c2nnc(NC(C)=O)s2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C26H42N4O8S2/c1-3-4-10-19(32)13-14-21-20(22(33)17-23(21)34)11-7-5-6-8-12-24(35)38-16-9-15-27-40(36,37)26-30-29-25(39-26)28-18(2)31/h5,7,15,19-23,32-34H,3-4,6,8-14,16-17H2,1-2H3,(H,28,29,31)/b7-5-,27-15?/t19-,20+,21+,22-,23+/m0/s1
• InChIKey: DZJIKDJMGREYOF-HKTSTIIASA-N
• XLogP: 3.00
• TPSA: 188.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate (CID 154038889) is 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate is CCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCC=NS(=O)(=O)c2nnc(NC(C)=O)s2)[C@@H](O)C[C@H]1O.

What is the InChIKey of 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate?

The InChIKey is DZJIKDJMGREYOF-HKTSTIIASA-N. The full InChI is InChI=1S/C26H42N4O8S2/c1-3-4-10-19(32)13-14-21-20(22(33)17-23(21)34)11-7-5-6-8-12-24(35)38-16-9-15-27-40(36,37)26-30-29-25(39-26)28-18(2)31/h5,7,15,19-23,32-34H,3-4,6,8-14,16-17H2,1-2H3,(H,28,29,31)/b7-5-,27-15?/t19-,20+,21+,22-,23+/m0/s1.

What are the key properties of 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate?

3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate has a molecular weight of 602.78 g/mol, XLogP of 3.00, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylimino]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyheptyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 154038889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).