(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one

C21H19N3O3S — CID 135454864

IUPAC(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(/C=C3/S/C(=N\C(CO)Cc4ccccc4)NC3=O)cc2o1
InChIInChI=1S/C21H19N3O3S/c1-13-22-17-8-7-15(10-18(17)27-13)11-19-20(26)24-21(28-19)23-16(12-25)9-14-5-3-2-4-6-14/h2-8,10-11,16,25H,9,12H2,1H3,(H,23,24,26)/b19-11+
InChIKeyFKCJKALFUYWHPF-YBFXNURJSA-N
MW393.47 g/mol
LogP3.30
Rot. Bonds5

About (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135454864) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135454864
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(/C=C3/S/C(=N\C(CO)Cc4ccccc4)NC3=O)cc2o1
InChIInChI=1S/C21H19N3O3S/c1-13-22-17-8-7-15(10-18(17)27-13)11-19-20(26)24-21(28-19)23-16(12-25)9-14-5-3-2-4-6-14/h2-8,10-11,16,25H,9,12H2,1H3,(H,23,24,26)/b19-11+
InChIKeyFKCJKALFUYWHPF-YBFXNURJSA-N
XLogP3.30
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.30
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

(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135514439
(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 178186267
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 136631016
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136656883
2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135399963
4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 135461420
5-benzylidene-2-benzylimino-1,3-thiazolidin-4-one
CID 135538834
N-[(5Z)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131234
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
5-[(2-methyl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378242
(5E)-2-benzylimino-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 137216334

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 135454864) is (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one is Cc1nc2ccc(/C=C3/S/C(=N\C(CO)Cc4ccccc4)NC3=O)cc2o1.
What is the InChIKey of (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is FKCJKALFUYWHPF-YBFXNURJSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-22-17-8-7-15(10-18(17)27-13)11-19-20(26)24-21(28-19)23-16(12-25)9-14-5-3-2-4-6-14/h2-8,10-11,16,25H,9,12H2,1H3,(H,23,24,26)/b19-11+.
What are the key properties of (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135454864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).