3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H18N2O4S — CID 71818877

IUPAC3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20+
InChIKeyFWOZHBMXSKBHCU-YBLIXAOFSA-N
MW382.44 g/mol
LogP4.10
Rot. Bonds5

About 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 71818877) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID71818877
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20+
InChIKeyFWOZHBMXSKBHCU-YBLIXAOFSA-N
XLogP4.10
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 71818877) is 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is FWOZHBMXSKBHCU-YBLIXAOFSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20+.
What are the key properties of 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 382.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 71818877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).