benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C36H33FN4O5S — CID 16729046

IUPACbenzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(CN2C(=O)C(c3ccc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)cc3)S/C2=N\c2cccc(F)c2)c1
InChIInChI=1S/C36H33FN4O5S/c1-45-30-13-5-10-25(20-30)22-41-34(43)32(47-35(41)39-29-12-6-11-27(37)21-29)26-15-17-28(18-16-26)38-33(42)31-14-7-19-40(31)36(44)46-23-24-8-3-2-4-9-24/h2-6,8-13,15-18,20-21,31-32H,7,14,19,22-23H2,1H3,(H,38,42)/b39-35-
InChIKeyLQAVNQULVNHRGM-ICKFRXAFSA-N
MW652.75 g/mol
LogP7.08
Rot. Bonds9

About benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729046) has the molecular formula C36H33FN4O5S and a molecular weight of 652.75 g/mol. Its IUPAC name is benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729046
Molecular FormulaC36H33FN4O5S
Molecular Weight652.75 g/mol
Exact Mass652.22
IUPAC Namebenzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(CN2C(=O)C(c3ccc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)cc3)S/C2=N\c2cccc(F)c2)c1
InChIInChI=1S/C36H33FN4O5S/c1-45-30-13-5-10-25(20-30)22-41-34(43)32(47-35(41)39-29-12-6-11-27(37)21-29)26-15-17-28(18-16-26)38-33(42)31-14-7-19-40(31)36(44)46-23-24-8-3-2-4-9-24/h2-6,8-13,15-18,20-21,31-32H,7,14,19,22-23H2,1H3,(H,38,42)/b39-35-
InChIKeyLQAVNQULVNHRGM-ICKFRXAFSA-N
XLogP7.08
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729046) is benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COc1cccc(CN2C(=O)C(c3ccc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)cc3)S/C2=N\c2cccc(F)c2)c1.
What is the InChIKey of benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LQAVNQULVNHRGM-ICKFRXAFSA-N. The full InChI is InChI=1S/C36H33FN4O5S/c1-45-30-13-5-10-25(20-30)22-41-34(43)32(47-35(41)39-29-12-6-11-27(37)21-29)26-15-17-28(18-16-26)38-33(42)31-14-7-19-40(31)36(44)46-23-24-8-3-2-4-9-24/h2-6,8-13,15-18,20-21,31-32H,7,14,19,22-23H2,1H3,(H,38,42)/b39-35-.
What are the key properties of benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).