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

C21H19N3O5S — CID 6301550

IUPAC2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/NC(=O)c1ccccc1O
InChIInChI=1S/C21H19N3O5S/c1-3-10-24-20(28)18(12-13-8-9-16(26)17(11-13)29-2)30-21(24)23-22-19(27)14-6-4-5-7-15(14)25/h3-9,11-12,25-26H,1,10H2,2H3,(H,22,27)/b18-12-,23-21+
InChIKeyUDVLRBJHWPVESG-LMCHCYRTSA-N
MW425.47 g/mol
LogP2.91
Rot. Bonds6

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

2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide (PubChem CID 6301550) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
PubChem CID6301550
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/NC(=O)c1ccccc1O
InChIInChI=1S/C21H19N3O5S/c1-3-10-24-20(28)18(12-13-8-9-16(26)17(11-13)29-2)30-21(24)23-22-19(27)14-6-4-5-7-15(14)25/h3-9,11-12,25-26H,1,10H2,2H3,(H,22,27)/b18-12-,23-21+
InChIKeyUDVLRBJHWPVESG-LMCHCYRTSA-N
XLogP2.91
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
CID 5208433
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 3401481
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3399472
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 5207968
N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide
CID 3368261
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435548
(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 1238642
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide (CID 6301550) is 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide is C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/NC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
The InChIKey is UDVLRBJHWPVESG-LMCHCYRTSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-3-10-24-20(28)18(12-13-8-9-16(26)17(11-13)29-2)30-21(24)23-22-19(27)14-6-4-5-7-15(14)25/h3-9,11-12,25-26H,1,10H2,2H3,(H,22,27)/b18-12-,23-21+.
What are the key properties of 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide?
2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide has a molecular weight of 425.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide is sourced from PubChem (CID 6301550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).