methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate

C17H16FN3O3S2 — CID 34547898

About methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate

methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 34547898) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
• PubChem CID: 34547898
• Molecular Formula: C17H16FN3O3S2
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.06
• IUPAC Name: methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
• SMILES: COC(=O)c1oc(CSc2nnc(NCc3ccc(F)cc3)s2)cc1C
• InChI: InChI=1S/C17H16FN3O3S2/c1-10-7-13(24-14(10)15(22)23-2)9-25-17-21-20-16(26-17)19-8-11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,20)
• InChIKey: OMFZZYCEEUGTLU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?

The IUPAC name of methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 34547898) is methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate.

What is the SMILES notation for methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2nnc(NCc3ccc(F)cc3)s2)cc1C.

What is the InChIKey of methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?

The InChIKey is OMFZZYCEEUGTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c1-10-7-13(24-14(10)15(22)23-2)9-25-17-21-20-16(26-17)19-8-11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,20).

What are the key properties of methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate?

methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 34547898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).