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

C21H18ClN3O4S — CID 3625159

IUPAC4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4S/c1-2-10-25-19(27)17(30-21(25)24-16-5-3-4-14(22)11-16)12-18(26)23-15-8-6-13(7-9-15)20(28)29/h2-9,11,17H,1,10,12H2,(H,23,26)(H,28,29)/b24-21-
InChIKeyIANYOPDCUJYIGF-FLFQWRMESA-N
MW443.91 g/mol
LogP4.18
Rot. Bonds7

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

4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3625159) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID3625159
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4S/c1-2-10-25-19(27)17(30-21(25)24-16-5-3-4-14(22)11-16)12-18(26)23-15-8-6-13(7-9-15)20(28)29/h2-9,11,17H,1,10,12H2,(H,23,26)(H,28,29)/b24-21-
InChIKeyIANYOPDCUJYIGF-FLFQWRMESA-N
XLogP4.18
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3625159) is 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is C=CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is IANYOPDCUJYIGF-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-2-10-25-19(27)17(30-21(25)24-16-5-3-4-14(22)11-16)12-18(26)23-15-8-6-13(7-9-15)20(28)29/h2-9,11,17H,1,10,12H2,(H,23,26)(H,28,29)/b24-21-.
What are the key properties of 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 443.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3625159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).