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

C35H31FN4O4S — CID 16729049

IUPACbenzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H31FN4O4S/c36-27-13-7-14-29(21-27)38-34-40(22-24-9-3-1-4-10-24)33(42)31(45-34)26-16-18-28(19-17-26)37-32(41)30-15-8-20-39(30)35(43)44-23-25-11-5-2-6-12-25/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,41)/b38-34-/t30-,31?/m1/s1
InChIKeyOJVMFIDGPPEPFP-OAJKOCFCSA-N
MW622.72 g/mol
LogP7.07
Rot. Bonds8

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

benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729049) has the molecular formula C35H31FN4O4S and a molecular weight of 622.72 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729049
Molecular FormulaC35H31FN4O4S
Molecular Weight622.72 g/mol
Exact Mass622.21
IUPAC Namebenzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H31FN4O4S/c36-27-13-7-14-29(21-27)38-34-40(22-24-9-3-1-4-10-24)33(42)31(45-34)26-16-18-28(19-17-26)37-32(41)30-15-8-20-39(30)35(43)44-23-25-11-5-2-6-12-25/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,41)/b38-34-/t30-,31?/m1/s1
InChIKeyOJVMFIDGPPEPFP-OAJKOCFCSA-N
XLogP7.07
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729049) is benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OJVMFIDGPPEPFP-OAJKOCFCSA-N. The full InChI is InChI=1S/C35H31FN4O4S/c36-27-13-7-14-29(21-27)38-34-40(22-24-9-3-1-4-10-24)33(42)31(45-34)26-16-18-28(19-17-26)37-32(41)30-15-8-20-39(30)35(43)44-23-25-11-5-2-6-12-25/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,41)/b38-34-/t30-,31?/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).