benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C31H31FN4O5S — CID 53318951

IUPACbenzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C31H31FN4O5S/c1-20(33-31(39)41-19-21-7-3-2-4-8-21)28(37)34-24-14-12-22(13-15-24)27-29(38)36(18-26-11-6-16-40-26)30(42-27)35-25-10-5-9-23(32)17-25/h2-5,7-10,12-15,17,20,26-27H,6,11,16,18-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,26?,27?/m0/s1
InChIKeyDODQILWSNBZPKL-CZPMFRINSA-N
MW590.68 g/mol
LogP5.56
Rot. Bonds9

About benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 53318951) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID53318951
Molecular FormulaC31H31FN4O5S
Molecular Weight590.68 g/mol
Exact Mass590.20
IUPAC Namebenzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C31H31FN4O5S/c1-20(33-31(39)41-19-21-7-3-2-4-8-21)28(37)34-24-14-12-22(13-15-24)27-29(38)36(18-26-11-6-16-40-26)30(42-27)35-25-10-5-9-23(32)17-25/h2-5,7-10,12-15,17,20,26-27H,6,11,16,18-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,26?,27?/m0/s1
InChIKeyDODQILWSNBZPKL-CZPMFRINSA-N
XLogP5.56
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.56
H-Bond Donors ≤ 52
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 N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 53318951) is benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DODQILWSNBZPKL-CZPMFRINSA-N. The full InChI is InChI=1S/C31H31FN4O5S/c1-20(33-31(39)41-19-21-7-3-2-4-8-21)28(37)34-24-14-12-22(13-15-24)27-29(38)36(18-26-11-6-16-40-26)30(42-27)35-25-10-5-9-23(32)17-25/h2-5,7-10,12-15,17,20,26-27H,6,11,16,18-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,26?,27?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 590.68 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53318951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).