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

C34H30FN5O4S — CID 10348975

IUPACbenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H30FN5O4S/c35-25-10-6-12-27(20-25)38-33-40(21-28-11-4-5-18-36-28)32(42)30(45-33)24-14-16-26(17-15-24)37-31(41)29-13-7-19-39(29)34(43)44-22-23-8-2-1-3-9-23/h1-6,8-12,14-18,20,29-30H,7,13,19,21-22H2,(H,37,41)/b38-33-/t29-,30?/m0/s1
InChIKeySTGWIXIERCOQNX-SDMBHJPLSA-N
MW623.71 g/mol
LogP6.46
Rot. Bonds8

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

benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10348975) has the molecular formula C34H30FN5O4S and a molecular weight of 623.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10348975
Molecular FormulaC34H30FN5O4S
Molecular Weight623.71 g/mol
Exact Mass623.20
IUPAC Namebenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H30FN5O4S/c35-25-10-6-12-27(20-25)38-33-40(21-28-11-4-5-18-36-28)32(42)30(45-33)24-14-16-26(17-15-24)37-31(41)29-13-7-19-39(29)34(43)44-22-23-8-2-1-3-9-23/h1-6,8-12,14-18,20,29-30H,7,13,19,21-22H2,(H,37,41)/b38-33-/t29-,30?/m0/s1
InChIKeySTGWIXIERCOQNX-SDMBHJPLSA-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 (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 10348975) is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is STGWIXIERCOQNX-SDMBHJPLSA-N. The full InChI is InChI=1S/C34H30FN5O4S/c35-25-10-6-12-27(20-25)38-33-40(21-28-11-4-5-18-36-28)32(42)30(45-33)24-14-16-26(17-15-24)37-31(41)29-13-7-19-39(29)34(43)44-22-23-8-2-1-3-9-23/h1-6,8-12,14-18,20,29-30H,7,13,19,21-22H2,(H,37,41)/b38-33-/t29-,30?/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-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 (2S)-2-[[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10348975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).