9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide

C21H13N3O2S3 — CID 55505406

About 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide

9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide (PubChem CID 55505406) has the molecular formula C21H13N3O2S3 and a molecular weight of 435.56 g/mol. Its IUPAC name is 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide.

Molecular Properties

• Compound Name: 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
• PubChem CID: 55505406
• Molecular Formula: C21H13N3O2S3
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.02
• IUPAC Name: 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccs2)s1)c1ccc2c(c1)C(=O)c1ccccc1-2
• InChI: InChI=1S/C21H13N3O2S3/c25-18-16-6-2-1-5-14(16)15-8-7-12(10-17(15)18)19(26)22-20-23-24-21(29-20)28-11-13-4-3-9-27-13/h1-10H,11H2,(H,22,23,26)
• InChIKey: BTRVAHPOLNEEMW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide?

The IUPAC name of 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide (CID 55505406) is 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide.

What is the SMILES notation for 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide?

The canonical SMILES for 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)c1ccc2c(c1)C(=O)c1ccccc1-2.

What is the InChIKey of 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide?

The InChIKey is BTRVAHPOLNEEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S3/c25-18-16-6-2-1-5-14(16)15-8-7-12(10-17(15)18)19(26)22-20-23-24-21(29-20)28-11-13-4-3-9-27-13/h1-10H,11H2,(H,22,23,26).

What are the key properties of 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide?

9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide has a molecular weight of 435.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide is sourced from PubChem (CID 55505406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).