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

C33H33FN4O6S2 — CID 16729051

IUPACbenzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-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(CC3CCS(=O)(=O)C3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H33FN4O6S2/c34-25-8-4-9-27(18-25)36-32-38(19-23-15-17-46(42,43)21-23)31(40)29(45-32)24-11-13-26(14-12-24)35-30(39)28-10-5-16-37(28)33(41)44-20-22-6-2-1-3-7-22/h1-4,6-9,11-14,18,23,28-29H,5,10,15-17,19-21H2,(H,35,39)/b36-32-/t23?,28-,29?/m1/s1
InChIKeyAIIDRTXODUOOCP-QQHYURGJSA-N
MW664.78 g/mol
LogP5.30
Rot. Bonds8

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

benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 16729051) has the molecular formula C33H33FN4O6S2 and a molecular weight of 664.78 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID16729051
Molecular FormulaC33H33FN4O6S2
Molecular Weight664.78 g/mol
Exact Mass664.18
IUPAC Namebenzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-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(CC3CCS(=O)(=O)C3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H33FN4O6S2/c34-25-8-4-9-27(18-25)36-32-38(19-23-15-17-46(42,43)21-23)31(40)29(45-32)24-11-13-26(14-12-24)35-30(39)28-10-5-16-37(28)33(41)44-20-22-6-2-1-3-7-22/h1-4,6-9,11-14,18,23,28-29H,5,10,15-17,19-21H2,(H,35,39)/b36-32-/t23?,28-,29?/m1/s1
InChIKeyAIIDRTXODUOOCP-QQHYURGJSA-N
XLogP5.30
TPSA125.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-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 (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-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-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 16729051) is benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-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-[(1,1-dioxothiolan-3-yl)methyl]-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-[(1,1-dioxothiolan-3-yl)methyl]-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(CC3CCS(=O)(=O)C3)C2=O)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AIIDRTXODUOOCP-QQHYURGJSA-N. The full InChI is InChI=1S/C33H33FN4O6S2/c34-25-8-4-9-27(18-25)36-32-38(19-23-15-17-46(42,43)21-23)31(40)29(45-32)24-11-13-26(14-12-24)35-30(39)28-10-5-16-37(28)33(41)44-20-22-6-2-1-3-7-22/h1-4,6-9,11-14,18,23,28-29H,5,10,15-17,19-21H2,(H,35,39)/b36-32-/t23?,28-,29?/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 664.78 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).