4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

C21H16N2O5S — CID 27433062

IUPAC4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H16N2O5S/c1-23-19(25)18(9-12-8-13-4-2-3-5-17(13)28-11-12)29-21(23)22-14-6-7-15(20(26)27)16(24)10-14/h2-10,24H,11H2,1H3,(H,26,27)/b18-9-,22-21+
InChIKeyFEZPZYZJCYDKSN-IXWXGHPMSA-N
MW408.44 g/mol
LogP3.64
Rot. Bonds3

About 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 27433062) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID27433062
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H16N2O5S/c1-23-19(25)18(9-12-8-13-4-2-3-5-17(13)28-11-12)29-21(23)22-14-6-7-15(20(26)27)16(24)10-14/h2-10,24H,11H2,1H3,(H,26,27)/b18-9-,22-21+
InChIKeyFEZPZYZJCYDKSN-IXWXGHPMSA-N
XLogP3.64
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432948
4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27432989
4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433015
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436593
2-hydroxy-4-[[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432969
2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429728
3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948628
(5E)-2-(3,4-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485208
4-[[(5Z)-3-ethyl-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27430798
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062904
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 27433062) is 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is FEZPZYZJCYDKSN-IXWXGHPMSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-23-19(25)18(9-12-8-13-4-2-3-5-17(13)28-11-12)29-21(23)22-14-6-7-15(20(26)27)16(24)10-14/h2-10,24H,11H2,1H3,(H,26,27)/b18-9-,22-21+.
What are the key properties of 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 408.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 27433062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).