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

C33H26F4N4O4S — CID 90680958

IUPACbenzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-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(Cc3cc(F)c(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C33H26F4N4O4S/c1-19(38-33(44)45-18-20-6-3-2-4-7-20)30(42)39-24-12-10-22(11-13-24)29-31(43)41(17-21-14-26(35)28(37)27(36)15-21)32(46-29)40-25-9-5-8-23(34)16-25/h2-16,19,29H,17-18H2,1H3,(H,38,44)(H,39,42)/b40-32-/t19-,29?/m0/s1
InChIKeyOVHAIWNMWMNECG-KFMMHFGISA-N
MW650.65 g/mol
LogP7.00
Rot. Bonds9

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

benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 90680958) has the molecular formula C33H26F4N4O4S and a molecular weight of 650.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-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-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID90680958
Molecular FormulaC33H26F4N4O4S
Molecular Weight650.65 g/mol
Exact Mass650.16
IUPAC Namebenzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-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(Cc3cc(F)c(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C33H26F4N4O4S/c1-19(38-33(44)45-18-20-6-3-2-4-7-20)30(42)39-24-12-10-22(11-13-24)29-31(43)41(17-21-14-26(35)28(37)27(36)15-21)32(46-29)40-25-9-5-8-23(34)16-25/h2-16,19,29H,17-18H2,1H3,(H,38,44)(H,39,42)/b40-32-/t19-,29?/m0/s1
InChIKeyOVHAIWNMWMNECG-KFMMHFGISA-N
XLogP7.00
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[(3,4,5-trifluorophenyl)methyl]-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-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 90680958) is benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-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-[(3,4,5-trifluorophenyl)methyl]-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-[(3,4,5-trifluorophenyl)methyl]-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(Cc3cc(F)c(F)c(F)c3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OVHAIWNMWMNECG-KFMMHFGISA-N. The full InChI is InChI=1S/C33H26F4N4O4S/c1-19(38-33(44)45-18-20-6-3-2-4-7-20)30(42)39-24-12-10-22(11-13-24)29-31(43)41(17-21-14-26(35)28(37)27(36)15-21)32(46-29)40-25-9-5-8-23(34)16-25/h2-16,19,29H,17-18H2,1H3,(H,38,44)(H,39,42)/b40-32-/t19-,29?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 650.65 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90680958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).