ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C23H22ClN3O4S — CID 41244498

IUPACethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O4S/c1-3-12-27-21(29)19(32-23(27)26-18-7-5-6-16(24)13-18)14-20(28)25-17-10-8-15(9-11-17)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/b26-23-/t19-/m1/s1
InChIKeyHWTDGBPNQHEFEY-YXKKDJNZSA-N
MW471.97 g/mol
LogP4.66
Rot. Bonds8

About ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 41244498) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID41244498
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Nameethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O4S/c1-3-12-27-21(29)19(32-23(27)26-18-7-5-6-16(24)13-18)14-20(28)25-17-10-8-15(9-11-17)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/b26-23-/t19-/m1/s1
InChIKeyHWTDGBPNQHEFEY-YXKKDJNZSA-N
XLogP4.66
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368812
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
2-[(5S)-2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7324032
N-(4-ethoxyphenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715878
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 5237078
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 1300289
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1218061
N-(3-methoxyphenyl)-2-[(5S)-2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 41244498) is ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is HWTDGBPNQHEFEY-YXKKDJNZSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-12-27-21(29)19(32-23(27)26-18-7-5-6-16(24)13-18)14-20(28)25-17-10-8-15(9-11-17)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/b26-23-/t19-/m1/s1.
What are the key properties of ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 471.97 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41244498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).