benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C31H31FN4O6S2 — CID 16729055

IUPACbenzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-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(CC3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C31H31FN4O6S2/c1-20(33-31(39)42-18-21-6-3-2-4-7-21)28(37)34-25-12-10-23(11-13-25)27-29(38)36(17-22-14-15-44(40,41)19-22)30(43-27)35-26-9-5-8-24(32)16-26/h2-13,16,20,22,27H,14-15,17-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,22?,27?/m1/s1
InChIKeyODUIYWBORQJECG-QYBLJTSVSA-N
MW638.74 g/mol
LogP4.82
Rot. Bonds9

About benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 16729055) has the molecular formula C31H31FN4O6S2 and a molecular weight of 638.74 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID16729055
Molecular FormulaC31H31FN4O6S2
Molecular Weight638.74 g/mol
Exact Mass638.17
IUPAC Namebenzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-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(CC3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C31H31FN4O6S2/c1-20(33-31(39)42-18-21-6-3-2-4-7-21)28(37)34-25-12-10-23(11-13-25)27-29(38)36(17-22-14-15-44(40,41)19-22)30(43-27)35-26-9-5-8-24(32)16-26/h2-13,16,20,22,27H,14-15,17-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,22?,27?/m1/s1
InChIKeyODUIYWBORQJECG-QYBLJTSVSA-N
XLogP4.82
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 16729055) is benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-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(CC3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ODUIYWBORQJECG-QYBLJTSVSA-N. The full InChI is InChI=1S/C31H31FN4O6S2/c1-20(33-31(39)42-18-21-6-3-2-4-7-21)28(37)34-25-12-10-23(11-13-25)27-29(38)36(17-22-14-15-44(40,41)19-22)30(43-27)35-26-9-5-8-24(32)16-26/h2-13,16,20,22,27H,14-15,17-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,22?,27?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 638.74 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-[3-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 16729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).