methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

C19H11FN2O4S2 — CID 154170267

About methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (PubChem CID 154170267) has the molecular formula C19H11FN2O4S2 and a molecular weight of 414.44 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
• PubChem CID: 154170267
• Molecular Formula: C19H11FN2O4S2
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.01
• IUPAC Name: methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1F
• InChI: InChI=1S/C19H11FN2O4S2/c1-25-18(24)12-3-2-9(5-14(12)20)13-8-21-7-10-4-11(26-16(10)13)6-15-17(23)22-19(27)28-15/h2-8H,1H3,(H,22,23,27)
• InChIKey: INSLJSJFSNQCKK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?

The IUPAC name of methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (CID 154170267) is methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.

What is the SMILES notation for methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?

The canonical SMILES for methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is COC(=O)c1ccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1F.

What is the InChIKey of methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?

The InChIKey is INSLJSJFSNQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O4S2/c1-25-18(24)12-3-2-9(5-14(12)20)13-8-21-7-10-4-11(26-16(10)13)6-15-17(23)22-19(27)28-15/h2-8H,1H3,(H,22,23,27).

What are the key properties of methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?

methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate has a molecular weight of 414.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 154170267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).