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

C19H18FN3O3S3 — CID 4017938

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

ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4017938) has the molecular formula C19H18FN3O3S3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 4017938
• Molecular Formula: C19H18FN3O3S3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.05
• IUPAC Name: ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c1C
• InChI: InChI=1S/C19H18FN3O3S3/c1-4-26-17(25)15-10(2)16(21-11(15)3)14(24)9-28-18-22-23(19(27)29-18)13-7-5-12(20)6-8-13/h5-8,21H,4,9H2,1-3H3
• InChIKey: GRVPAOJVJRNWJO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4017938) is ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

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

The canonical SMILES for ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c1C.

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

The InChIKey is GRVPAOJVJRNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S3/c1-4-26-17(25)15-10(2)16(21-11(15)3)14(24)9-28-18-22-23(19(27)29-18)13-7-5-12(20)6-8-13/h5-8,21H,4,9H2,1-3H3.

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

ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4017938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).