2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide

C14H15FN4O2S3 — CID 9075619

About 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide

2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide (PubChem CID 9075619) has the molecular formula C14H15FN4O2S3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
• PubChem CID: 9075619
• Molecular Formula: C14H15FN4O2S3
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.03
• IUPAC Name: 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CNC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
• InChI: InChI=1S/C14H15FN4O2S3/c1-18(2)12(21)7-16-11(20)8-23-13-17-19(14(22)24-13)10-5-3-9(15)4-6-10/h3-6H,7-8H2,1-2H3,(H,16,20)
• InChIKey: ROAIKOZAAHFXDK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide (CID 9075619) is 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CNC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.

What is the InChIKey of 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide?

The InChIKey is ROAIKOZAAHFXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S3/c1-18(2)12(21)7-16-11(20)8-23-13-17-19(14(22)24-13)10-5-3-9(15)4-6-10/h3-6H,7-8H2,1-2H3,(H,16,20).

What are the key properties of 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide?

2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide has a molecular weight of 386.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 9075619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).