(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide

C36H33F4N5O4S — CID 162599556

IUPAC(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(NC(F)(F)F)cc3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1
InChIInChI=1S/C36H33F4N5O4S/c37-26-8-4-9-29(20-26)42-34-45(21-23-11-15-28(16-12-23)43-36(38,39)40)33(47)31(50-34)25-13-17-27(18-14-25)41-32(46)30-10-5-19-44(30)35(48)49-22-24-6-2-1-3-7-24/h1-4,6-9,11-18,20,30-31,35,43,48H,5,10,19,21-22H2,(H,41,46)/b42-34-/t30-,31?,35?/m0/s1
InChIKeyIADDMAGCEKEJBT-VAIGYZBLSA-N
MW707.75 g/mol
LogP7.16
Rot. Bonds11

About (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide (PubChem CID 162599556) has the molecular formula C36H33F4N5O4S and a molecular weight of 707.75 g/mol. Its IUPAC name is (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide
PubChem CID162599556
Molecular FormulaC36H33F4N5O4S
Molecular Weight707.75 g/mol
Exact Mass707.22
IUPAC Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(NC(F)(F)F)cc3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1
InChIInChI=1S/C36H33F4N5O4S/c37-26-8-4-9-29(20-26)42-34-45(21-23-11-15-28(16-12-23)43-36(38,39)40)33(47)31(50-34)25-13-17-27(18-14-25)41-32(46)30-10-5-19-44(30)35(48)49-22-24-6-2-1-3-7-24/h1-4,6-9,11-18,20,30-31,35,43,48H,5,10,19,21-22H2,(H,41,46)/b42-34-/t30-,31?,35?/m0/s1
InChIKeyIADDMAGCEKEJBT-VAIGYZBLSA-N
XLogP7.16
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
benzyl N-[(2S)-1-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 53322906
benzyl (2S)-2-[[4-[(2Z)-2-(3-fluorophenyl)imino-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 53322907
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
benzyl 2-[[4-[(2Z)-2-(3-fluorophenyl)imino-3-[(3-methoxyphenyl)methyl]-4-oxo-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729046
benzyl (2R)-2-[[4-[(2Z)-2-(3-fluorophenyl)imino-4-oxo-3-(tetrahydrofuran-2-ylmethyl)thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729047
benzyl (2R)-2-[[4-[(2Z)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729049
benzyl (2R)-2-[[4-[(2Z)-2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729050
1-Pyrrolidinecarboxylic acid, 2-[[[4-[(2Z)-2-[(3-fluorophenyl)imino]-4-oxo-3-[(tetrahydro-1,1-dioxido-3-thienyl)methyl]-5-thiazolidinyl]phenyl]amino]carbonyl]-, phenylmethyl ester, (2R)-
CID 16729051
benzyl (2R)-2-[[4-[(2Z)-2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729052
benzyl (2R)-2-[[4-[(2Z)-2-(3-fluorophenyl)imino-4-oxo-3-[2-(2-thienyl)ethyl]thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 16729053
Carbamic acid, [(1R)-2-[[4-[(2Z)-2-[(3-fluorophenyl)imino]-4-oxo-3-[(tetrahydro-1,1-dioxido-3-thienyl)methyl]-5-thiazolidinyl]phenyl]amino]-1-methyl-2-oxoethyl]-, phenylmethyl ester
CID 16729055

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide (CID 162599556) is (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccc(NC(F)(F)F)cc3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1.
What is the InChIKey of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IADDMAGCEKEJBT-VAIGYZBLSA-N. The full InChI is InChI=1S/C36H33F4N5O4S/c37-26-8-4-9-29(20-26)42-34-45(21-23-11-15-28(16-12-23)43-36(38,39)40)33(47)31(50-34)25-13-17-27(18-14-25)41-32(46)30-10-5-19-44(30)35(48)49-22-24-6-2-1-3-7-24/h1-4,6-9,11-18,20,30-31,35,43,48H,5,10,19,21-22H2,(H,41,46)/b42-34-/t30-,31?,35?/m0/s1.
What are the key properties of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide has a molecular weight of 707.75 g/mol, XLogP of 7.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-[[4-(trifluoromethylamino)phenyl]methyl]-1,3-thiazolidin-5-yl]phenyl]-1-[hydroxy(phenylmethoxy)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162599556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).