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

C34H31FN4O4S2 — CID 16729053

IUPACbenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CCc3cccs3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31FN4O4S2/c35-25-9-4-10-27(21-25)37-33-39(19-17-28-11-6-20-44-28)32(41)30(45-33)24-13-15-26(16-14-24)36-31(40)29-12-5-18-38(29)34(42)43-22-23-7-2-1-3-8-23/h1-4,6-11,13-16,20-21,29-30H,5,12,17-19,22H2,(H,36,40)/b37-33-/t29-,30?/m1/s1
InChIKeyWRYMJAXRUDNUKR-PRWRWGCTSA-N
MW642.78 g/mol
LogP7.17
Rot. Bonds9

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

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729053) has the molecular formula C34H31FN4O4S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729053
Molecular FormulaC34H31FN4O4S2
Molecular Weight642.78 g/mol
Exact Mass642.18
IUPAC Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CCc3cccs3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31FN4O4S2/c35-25-9-4-10-27(21-25)37-33-39(19-17-28-11-6-20-44-28)32(41)30(45-33)24-13-15-26(16-14-24)36-31(40)29-12-5-18-38(29)34(42)43-22-23-7-2-1-3-8-23/h1-4,6-11,13-16,20-21,29-30H,5,12,17-19,22H2,(H,36,40)/b37-33-/t29-,30?/m1/s1
InChIKeyWRYMJAXRUDNUKR-PRWRWGCTSA-N
XLogP7.17
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729053) is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CCc3cccs3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WRYMJAXRUDNUKR-PRWRWGCTSA-N. The full InChI is InChI=1S/C34H31FN4O4S2/c35-25-9-4-10-27(21-25)37-33-39(19-17-28-11-6-20-44-28)32(41)30(45-33)24-13-15-26(16-14-24)36-31(40)29-12-5-18-38(29)34(42)43-22-23-7-2-1-3-8-23/h1-4,6-11,13-16,20-21,29-30H,5,12,17-19,22H2,(H,36,40)/b37-33-/t29-,30?/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-thiophen-2-ylethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).