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

C21H24FN3O2S — CID 143468574

IUPAC4-[(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-1-methylcyclohepta-2,4-diene-1-carboxamide
SMILESC[C@H](/N=C1\NC(=O)[C@](C)(C2=CCCC(C)(C(N)=O)C=C2)S1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2S/c1-13(14-6-8-16(22)9-7-14)24-19-25-18(27)21(3,28-19)15-5-4-11-20(2,12-10-15)17(23)26/h5-10,12-13H,4,11H2,1-3H3,(H2,23,26)(H,24,25,27)/t13-,20?,21-/m0/s1
InChIKeyFFXGUQKROUKMPR-CMVRGNNWSA-N
MW401.51 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 143468574) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-1-methylcyclohepta-2,4-diene-1-carboxamide
PubChem CID143468574
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name4-[(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-1-methylcyclohepta-2,4-diene-1-carboxamide
SMILESC[C@H](/N=C1\NC(=O)[C@](C)(C2=CCCC(C)(C(N)=O)C=C2)S1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2S/c1-13(14-6-8-16(22)9-7-14)24-19-25-18(27)21(3,28-19)15-5-4-11-20(2,12-10-15)17(23)26/h5-10,12-13H,4,11H2,1-3H3,(H2,23,26)(H,24,25,27)/t13-,20?,21-/m0/s1
InChIKeyFFXGUQKROUKMPR-CMVRGNNWSA-N
XLogP3.63
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611046
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(1-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 143147233
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 135566449
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
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
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611108
methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
CID 143467947
(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
CID 135989664
4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
CID 135989728
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one
CID 143468430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](/N=C1\NC(=O)[C@](C)(C2=CCCC(C)(C(N)=O)C=C2)S1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is FFXGUQKROUKMPR-CMVRGNNWSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-13(14-6-8-16(22)9-7-14)24-19-25-18(27)21(3,28-19)15-5-4-11-20(2,12-10-15)17(23)26/h5-10,12-13H,4,11H2,1-3H3,(H2,23,26)(H,24,25,27)/t13-,20?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143468574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).