(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C16H12FN5OS3 — CID 8023777

About (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8023777) has the molecular formula C16H12FN5OS3 and a molecular weight of 405.51 g/mol. Its IUPAC name is (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• PubChem CID: 8023777
• Molecular Formula: C16H12FN5OS3
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.02
• IUPAC Name: (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• SMILES: Cc1csc([C@H](C#N)C(=O)CSc2nnc(Nc3cccc(F)c3)s2)n1
• InChI: InChI=1S/C16H12FN5OS3/c1-9-7-24-14(19-9)12(6-18)13(23)8-25-16-22-21-15(26-16)20-11-4-2-3-10(17)5-11/h2-5,7,12H,8H2,1H3,(H,20,21)/t12-/m1/s1
• InChIKey: CGNPWGWRRQZSSL-GFCCVEGCSA-N
• XLogP: 4.15
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The IUPAC name of (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8023777) is (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

What is the SMILES notation for (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The canonical SMILES for (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nnc(Nc3cccc(F)c3)s2)n1.

What is the InChIKey of (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The InChIKey is CGNPWGWRRQZSSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H12FN5OS3/c1-9-7-24-14(19-9)12(6-18)13(23)8-25-16-22-21-15(26-16)20-11-4-2-3-10(17)5-11/h2-5,7,12H,8H2,1H3,(H,20,21)/t12-/m1/s1.

What are the key properties of (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 405.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8023777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).