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

C34H30FN5O4S — CID 16729048

IUPACbenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cccnc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H30FN5O4S/c35-26-10-4-11-28(19-26)38-33-40(21-24-9-5-17-36-20-24)32(42)30(45-33)25-13-15-27(16-14-25)37-31(41)29-12-6-18-39(29)34(43)44-22-23-7-2-1-3-8-23/h1-5,7-11,13-17,19-20,29-30H,6,12,18,21-22H2,(H,37,41)/b38-33-/t29-,30?/m1/s1
InChIKeyDYAULHNASRAGRQ-LYJUEXSLSA-N
MW623.71 g/mol
LogP6.46
Rot. Bonds8

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

benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729048) has the molecular formula C34H30FN5O4S and a molecular weight of 623.71 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729048
Molecular FormulaC34H30FN5O4S
Molecular Weight623.71 g/mol
Exact Mass623.20
IUPAC Namebenzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cccnc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H30FN5O4S/c35-26-10-4-11-28(19-26)38-33-40(21-24-9-5-17-36-20-24)32(42)30(45-33)25-13-15-27(16-14-25)37-31(41)29-12-6-18-39(29)34(43)44-22-23-7-2-1-3-8-23/h1-5,7-11,13-17,19-20,29-30H,6,12,18,21-22H2,(H,37,41)/b38-33-/t29-,30?/m1/s1
InChIKeyDYAULHNASRAGRQ-LYJUEXSLSA-N
XLogP6.46
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 56.46
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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729048) is benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3cccnc3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DYAULHNASRAGRQ-LYJUEXSLSA-N. The full InChI is InChI=1S/C34H30FN5O4S/c35-26-10-4-11-28(19-26)38-33-40(21-24-9-5-17-36-20-24)32(42)30(45-33)25-13-15-27(16-14-25)37-31(41)29-12-6-18-39(29)34(43)44-22-23-7-2-1-3-8-23/h1-5,7-11,13-17,19-20,29-30H,6,12,18,21-22H2,(H,37,41)/b38-33-/t29-,30?/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 6.46, 8 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-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).