[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

C24H32FN5O3S — CID 143842453

IUPAC[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESNCCCC/N=C1/NC(=O)/C(=C\c2cc(F)ccc2OC(=O)N2CCC(N3CCCC3)CC2)S1
InChIInChI=1S/C24H32FN5O3S/c25-18-5-6-20(33-24(32)30-13-7-19(8-14-30)29-11-3-4-12-29)17(15-18)16-21-22(31)28-23(34-21)27-10-2-1-9-26/h5-6,15-16,19H,1-4,7-14,26H2,(H,27,28,31)/b21-16+
InChIKeyWFETYEZQYRMWEH-LTGZKZEYSA-N
MW489.62 g/mol
LogP3.18
Rot. Bonds7

About [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 143842453) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID143842453
Molecular FormulaC24H32FN5O3S
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESNCCCC/N=C1/NC(=O)/C(=C\c2cc(F)ccc2OC(=O)N2CCC(N3CCCC3)CC2)S1
InChIInChI=1S/C24H32FN5O3S/c25-18-5-6-20(33-24(32)30-13-7-19(8-14-30)29-11-3-4-12-29)17(15-18)16-21-22(31)28-23(34-21)27-10-2-1-9-26/h5-6,15-16,19H,1-4,7-14,26H2,(H,27,28,31)/b21-16+
InChIKeyWFETYEZQYRMWEH-LTGZKZEYSA-N
XLogP3.18
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 143842453) is [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is NCCCC/N=C1/NC(=O)/C(=C\c2cc(F)ccc2OC(=O)N2CCC(N3CCCC3)CC2)S1.
What is the InChIKey of [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is WFETYEZQYRMWEH-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c25-18-5-6-20(33-24(32)30-13-7-19(8-14-30)29-11-3-4-12-29)17(15-18)16-21-22(31)28-23(34-21)27-10-2-1-9-26/h5-6,15-16,19H,1-4,7-14,26H2,(H,27,28,31)/b21-16+.
What are the key properties of [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 143842453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).