ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H22ClN3O4S — CID 17382301

IUPACethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(CC(N)=O)C(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)25-22-26(20(28)18(31-22)13-19(24)27)12-11-14-3-7-16(23)8-4-14/h3-10,18H,2,11-13H2,1H3,(H2,24,27)/b25-22-
InChIKeyAWGPAUMKKLZBIC-LVWGJNHUSA-N
MW459.96 g/mol
LogP3.57
Rot. Bonds8

About ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 17382301) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID17382301
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Nameethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(CC(N)=O)C(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)25-22-26(20(28)18(31-22)13-19(24)27)12-11-14-3-7-16(23)8-4-14/h3-10,18H,2,11-13H2,1H3,(H2,24,27)/b25-22-
InChIKeyAWGPAUMKKLZBIC-LVWGJNHUSA-N
XLogP3.57
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 17382305
ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98308138
ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 28698409
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3141811
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 98308143
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4008348
ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307916
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 17382301) is ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(CC(N)=O)C(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is AWGPAUMKKLZBIC-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)25-22-26(20(28)18(31-22)13-19(24)27)12-11-14-3-7-16(23)8-4-14/h3-10,18H,2,11-13H2,1H3,(H2,24,27)/b25-22-.
What are the key properties of ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 459.96 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-amino-2-oxoethyl)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 17382301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).