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

C18H21N3O5S — CID 4713586

IUPAC4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCCC(=O)O)S/C1=N\c1ccc(O)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-10-21-17(26)14(11-15(23)19-9-3-4-16(24)25)27-18(21)20-12-5-7-13(22)8-6-12/h2,5-8,14,22H,1,3-4,9-11H2,(H,19,23)(H,24,25)/b20-18-
InChIKeyDPINSRGBXFQVJI-ZZEZOPTASA-N
MW391.45 g/mol
LogP1.88
Rot. Bonds9

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

4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (PubChem CID 4713586) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
PubChem CID4713586
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCCC(=O)O)S/C1=N\c1ccc(O)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-10-21-17(26)14(11-15(23)19-9-3-4-16(24)25)27-18(21)20-12-5-7-13(22)8-6-12/h2,5-8,14,22H,1,3-4,9-11H2,(H,19,23)(H,24,25)/b20-18-
InChIKeyDPINSRGBXFQVJI-ZZEZOPTASA-N
XLogP1.88
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (CID 4713586) is 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is C=CCN1C(=O)C(CC(=O)NCCCC(=O)O)S/C1=N\c1ccc(O)cc1.
What is the InChIKey of 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The InChIKey is DPINSRGBXFQVJI-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-10-21-17(26)14(11-15(23)19-9-3-4-16(24)25)27-18(21)20-12-5-7-13(22)8-6-12/h2,5-8,14,22H,1,3-4,9-11H2,(H,19,23)(H,24,25)/b20-18-.
What are the key properties of 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid has a molecular weight of 391.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 4713586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).