2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C19H15N3O4S — CID 27429972

IUPAC2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H15N3O4S/c1-2-8-22-17(24)16(9-12-4-3-7-20-11-12)27-19(22)21-13-5-6-14(18(25)26)15(23)10-13/h2-7,9-11,23H,1,8H2,(H,25,26)/b16-9-,21-19+
InChIKeyXHIOSRKUQFZYPF-VIYXUHAESA-N
MW381.41 g/mol
LogP3.28
Rot. Bonds5

About 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27429972) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27429972
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H15N3O4S/c1-2-8-22-17(24)16(9-12-4-3-7-20-11-12)27-19(22)21-13-5-6-14(18(25)26)15(23)10-13/h2-7,9-11,23H,1,8H2,(H,25,26)/b16-9-,21-19+
InChIKeyXHIOSRKUQFZYPF-VIYXUHAESA-N
XLogP3.28
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27430092
4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861143
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
(5Z)-5-[(2-nitrophenyl)methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842409
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27429972) is 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is XHIOSRKUQFZYPF-VIYXUHAESA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-8-22-17(24)16(9-12-4-3-7-20-11-12)27-19(22)21-13-5-6-14(18(25)26)15(23)10-13/h2-7,9-11,23H,1,8H2,(H,25,26)/b16-9-,21-19+.
What are the key properties of 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(5Z)-4-oxo-3-prop-2-enyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27429972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).