N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide

C22H22FN3O2S — CID 135857020

IUPACN-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-13(14-5-9-17(23)10-6-14)24-21-26-20(28)22(2,29-21)16-7-3-15(4-8-16)19(27)25-18-11-12-18/h3-10,13,18H,11-12H2,1-2H3,(H,25,27)(H,24,26,28)/t13-,22?/m0/s1
InChIKeyVSKLTPJPTOYPER-JHAYDQECSA-N
MW411.50 g/mol
LogP3.91
Rot. Bonds5

About N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide

N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide (PubChem CID 135857020) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
PubChem CID135857020
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-13(14-5-9-17(23)10-6-14)24-21-26-20(28)22(2,29-21)16-7-3-15(4-8-16)19(27)25-18-11-12-18/h3-10,13,18H,11-12H2,1-2H3,(H,25,27)(H,24,26,28)/t13-,22?/m0/s1
InChIKeyVSKLTPJPTOYPER-JHAYDQECSA-N
XLogP3.91
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)cyclopropanecarboxamide
CID 135556845
N-Cyclopentyl-4-{2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135610998
4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}-N-methylbenzamide
CID 135611019
4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135611120
2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-5-(4-(pyrrolidine-1-carbonyl)phenyl)thiazol-4(5H)-one
CID 135611130
5-(4-Fluorophenyl)-2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methylthiazol-4(5H)-one
CID 135857018
2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]acetamide
CID 135857023
4-tert-butyl-N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2936726
4-(3-Benzyl-4-oxo-thiazolidin-2-yl)-N-isopropyl-benzamide
CID 3105132
2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]thiazol-4(5H)-one
CID 135857021
2-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)-2-methylpropanamide
CID 135857025
3-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)propanamide
CID 135857031

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide (CID 135857020) is N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide?
The InChIKey is VSKLTPJPTOYPER-JHAYDQECSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(14-5-9-17(23)10-6-14)24-21-26-20(28)22(2,29-21)16-7-3-15(4-8-16)19(27)25-18-11-12-18/h3-10,13,18H,11-12H2,1-2H3,(H,25,27)(H,24,26,28)/t13-,22?/m0/s1.
What are the key properties of N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide?
N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide has a molecular weight of 411.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide is sourced from PubChem (CID 135857020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).