1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide

C22H23FN4O2S — CID 143468168

IUPAC1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
SMILESCC1(c2ccc(C3(C(N)=O)CC3)cc2)S/C(=N/[C@](C)(N)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H23FN4O2S/c1-20(13-3-5-15(6-4-13)22(11-12-22)17(24)28)18(29)26-19(30-20)27-21(2,25)14-7-9-16(23)10-8-14/h3-10H,11-12,25H2,1-2H3,(H2,24,28)(H,26,27,29)/t20?,21-/m0/s1
InChIKeyAYOGGLALTUFHHI-LBAQZLPGSA-N
MW426.52 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide

1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 143468168) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
PubChem CID143468168
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
SMILESCC1(c2ccc(C3(C(N)=O)CC3)cc2)S/C(=N/[C@](C)(N)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H23FN4O2S/c1-20(13-3-5-15(6-4-13)22(11-12-22)17(24)28)18(29)26-19(30-20)27-21(2,25)14-7-9-16(23)10-8-14/h3-10H,11-12,25H2,1-2H3,(H2,24,28)(H,26,27,29)/t20?,21-/m0/s1
InChIKeyAYOGGLALTUFHHI-LBAQZLPGSA-N
XLogP2.61
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
CID 135556845
acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide
CID 143468125
ethane;1-(4-hydroxyphenyl)cyclopropane-1-carboxamide
CID 143988674
bis[1-(4-fluorophenyl)cyclopropyl]methanone
CID 68859453
1-(4-tert-butyl-3,5-difluorophenyl)cyclopropane-1-carboxamide
CID 176770908
1-(4-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]cyclopropane-1-carboxamide
CID 82726303
4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
CID 136595688
4-[(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-1-methylcyclohepta-2,4-diene-1-carboxamide
CID 143468574
1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide
CID 156893243
3-tert-butyl-1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
CID 65017269
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide (CID 143468168) is 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide is CC1(c2ccc(C3(C(N)=O)CC3)cc2)S/C(=N/[C@](C)(N)c2ccc(F)cc2)NC1=O.
What is the InChIKey of 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is AYOGGLALTUFHHI-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-20(13-3-5-15(6-4-13)22(11-12-22)17(24)28)18(29)26-19(30-20)27-21(2,25)14-7-9-16(23)10-8-14/h3-10H,11-12,25H2,1-2H3,(H2,24,28)(H,26,27,29)/t20?,21-/m0/s1.
What are the key properties of 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide?
1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).