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

C21H18N2O5S — CID 27429602

IUPAC5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C21H18N2O5S/c1-3-9-23-19(25)18(11-13-5-4-6-15(10-13)28-2)29-21(23)22-17-8-7-14(24)12-16(17)20(26)27/h3-8,10-12,24H,1,9H2,2H3,(H,26,27)/b18-11-,22-21+
InChIKeyDIWDEYFDOAZVPW-CXSMVCKMSA-N
MW410.45 g/mol
LogP3.89
Rot. Bonds6

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

5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27429602) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27429602
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C21H18N2O5S/c1-3-9-23-19(25)18(11-13-5-4-6-15(10-13)28-2)29-21(23)22-17-8-7-14(24)12-16(17)20(26)27/h3-8,10-12,24H,1,9H2,2H3,(H,26,27)/b18-11-,22-21+
InChIKeyDIWDEYFDOAZVPW-CXSMVCKMSA-N
XLogP3.89
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.89
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

2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429607
5-hydroxy-2-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429676
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861135
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429662
2-[[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430409
2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429728
(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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27429602) is 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/c1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is DIWDEYFDOAZVPW-CXSMVCKMSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-9-23-19(25)18(11-13-5-4-6-15(10-13)28-2)29-21(23)22-17-8-7-14(24)12-16(17)20(26)27/h3-8,10-12,24H,1,9H2,2H3,(H,26,27)/b18-11-,22-21+.
What are the key properties of 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27429602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).