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

C17H18ClN3O4S — CID 4713581

IUPAC3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-2-9-21-16(25)13(10-14(22)19-8-7-15(23)24)26-17(21)20-12-5-3-11(18)4-6-12/h2-6,13H,1,7-10H2,(H,19,22)(H,23,24)/b20-17-
InChIKeyVPRYHNYEOBZASC-JZJYNLBNSA-N
MW395.87 g/mol
LogP2.44
Rot. Bonds8

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

3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 4713581) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID4713581
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-2-9-21-16(25)13(10-14(22)19-8-7-15(23)24)26-17(21)20-12-5-3-11(18)4-6-12/h2-6,13H,1,7-10H2,(H,19,22)(H,23,24)/b20-17-
InChIKeyVPRYHNYEOBZASC-JZJYNLBNSA-N
XLogP2.44
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 4713584
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 18207087
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
2-[(5R)-2-(2,4-dichlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 1299590
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824298
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1218059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 4713581) is 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is C=CCN1C(=O)C(CC(=O)NCCC(=O)O)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is VPRYHNYEOBZASC-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-2-9-21-16(25)13(10-14(22)19-8-7-15(23)24)26-17(21)20-12-5-3-11(18)4-6-12/h2-6,13H,1,7-10H2,(H,19,22)(H,23,24)/b20-17-.
What are the key properties of 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 395.87 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 4713581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).