ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C19H19FN4O3S2 — CID 2431070

About ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2431070) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 2431070
• Molecular Formula: C19H19FN4O3S2
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.09
• IUPAC Name: ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(Nc2ccccc2F)s1
• InChI: InChI=1S/C19H19FN4O3S2/c1-4-27-17(26)16-11(3)21-10(2)15(16)14(25)9-28-19-24-23-18(29-19)22-13-8-6-5-7-12(13)20/h5-8,21H,4,9H2,1-3H3,(H,22,23)
• InChIKey: HNAZBOGEVONFHL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2431070) is ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(Nc2ccccc2F)s1.

What is the InChIKey of ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is HNAZBOGEVONFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-4-27-17(26)16-11(3)21-10(2)15(16)14(25)9-28-19-24-23-18(29-19)22-13-8-6-5-7-12(13)20/h5-8,21H,4,9H2,1-3H3,(H,22,23).

What are the key properties of ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).