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

C20H20FN3O2S — CID 136595688

IUPAC4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
SMILESC[C@H](/N=C1\NC(=O)[C@@](C)(c2ccc(C(N)=O)cc2)S1)C1=CCC=C(F)C=C1
InChIInChI=1S/C20H20FN3O2S/c1-12(13-4-3-5-16(21)11-8-13)23-19-24-18(26)20(2,27-19)15-9-6-14(7-10-15)17(22)25/h4-12H,3H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20+/m0/s1
InChIKeyMJTUFMIXRGJVRD-FKIZINRSSA-N
MW385.46 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 136595688) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
PubChem CID136595688
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
SMILESC[C@H](/N=C1\NC(=O)[C@@](C)(c2ccc(C(N)=O)cc2)S1)C1=CCC=C(F)C=C1
InChIInChI=1S/C20H20FN3O2S/c1-12(13-4-3-5-16(21)11-8-13)23-19-24-18(26)20(2,27-19)15-9-6-14(7-10-15)17(22)25/h4-12H,3H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20+/m0/s1
InChIKeyMJTUFMIXRGJVRD-FKIZINRSSA-N
XLogP3.35
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](/N=C1\NC(=O)[C@@](C)(c2ccc(C(N)=O)cc2)S1)C1=CCC=C(F)C=C1.
What is the InChIKey of 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?
The InChIKey is MJTUFMIXRGJVRD-FKIZINRSSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12(13-4-3-5-16(21)11-8-13)23-19-24-18(26)20(2,27-19)15-9-6-14(7-10-15)17(22)25/h4-12H,3H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136595688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).