methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate

C22H17FN2O4S2 — CID 163427911

IUPACmethyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3O)o2)cn1
InChIInChI=1S/C22H17FN2O4S2/c1-28-21(27)17-8-4-14(11-24-17)18-9-7-16(29-18)10-19-20(26)25(22(30)31-19)12-13-2-5-15(23)6-3-13/h2-11,20,26H,12H2,1H3/b19-10-
InChIKeyAOCIVMJBZVMOBH-GRSHGNNSSA-N
MW456.52 g/mol
LogP4.46
Rot. Bonds5

About methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate

methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate (PubChem CID 163427911) has the molecular formula C22H17FN2O4S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate
PubChem CID163427911
Molecular FormulaC22H17FN2O4S2
Molecular Weight456.52 g/mol
Exact Mass456.06
IUPAC Namemethyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3O)o2)cn1
InChIInChI=1S/C22H17FN2O4S2/c1-28-21(27)17-8-4-14(11-24-17)18-9-7-16(29-18)10-19-20(26)25(22(30)31-19)12-13-2-5-15(23)6-3-13/h2-11,20,26H,12H2,1H3/b19-10-
InChIKeyAOCIVMJBZVMOBH-GRSHGNNSSA-N
XLogP4.46
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate (CID 163427911) is methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3O)o2)cn1.
What is the InChIKey of methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate?
The InChIKey is AOCIVMJBZVMOBH-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H17FN2O4S2/c1-28-21(27)17-8-4-14(11-24-17)18-9-7-16(29-18)10-19-20(26)25(22(30)31-19)12-13-2-5-15(23)6-3-13/h2-11,20,26H,12H2,1H3/b19-10-.
What are the key properties of methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate?
methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 163427911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).