5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C19H17BrN2O3S — CID 1232044

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O3S/c1-11-4-6-13(7-5-11)21-19-22(2)18(24)16(26-19)10-12-8-14(20)17(23)15(9-12)25-3/h4-10,23H,1-3H3/b16-10?,21-19+
InChIKeyNLQQNQDQZOBFMZ-KNQLEATESA-N
MW433.33 g/mol
LogP4.71
Rot. Bonds3

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 1232044) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID1232044
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O3S/c1-11-4-6-13(7-5-11)21-19-22(2)18(24)16(26-19)10-12-8-14(20)17(23)15(9-12)25-3/h4-10,23H,1-3H3/b16-10?,21-19+
InChIKeyNLQQNQDQZOBFMZ-KNQLEATESA-N
XLogP4.71
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990801
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27436653
methyl 4-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6207757
ethyl 4-[[5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4766112
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2186525
methyl 4-[[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208579
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066560
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209136

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 1232044) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NLQQNQDQZOBFMZ-KNQLEATESA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-11-4-6-13(7-5-11)21-19-22(2)18(24)16(26-19)10-12-8-14(20)17(23)15(9-12)25-3/h4-10,23H,1-3H3/b16-10?,21-19+.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 433.33 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1232044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).