propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H20N2O4S — CID 9485460

IUPACpropan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3O)C(=O)N2C)c1
InChIInChI=1S/C21H20N2O4S/c1-13(2)27-20(26)15-8-6-9-16(11-15)22-21-23(3)19(25)18(28-21)12-14-7-4-5-10-17(14)24/h4-13,24H,1-3H3/b18-12+,22-21+
InChIKeyFYVJVBBTHKLESI-QLHXNQQISA-N
MW396.47 g/mol
LogP4.19
Rot. Bonds4

About propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 9485460) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID9485460
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namepropan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3O)C(=O)N2C)c1
InChIInChI=1S/C21H20N2O4S/c1-13(2)27-20(26)15-8-6-9-16(11-15)22-21-23(3)19(25)18(28-21)12-14-7-4-5-10-17(14)24/h4-13,24H,1-3H3/b18-12+,22-21+
InChIKeyFYVJVBBTHKLESI-QLHXNQQISA-N
XLogP4.19
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

propan-2-yl 3-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485455
propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 2010210
(5E)-2-(3,4-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485208
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
3-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126064458
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27409050
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
propan-2-yl 3-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
CID 3575785
ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5032082
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 9485460) is propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CC(C)OC(=O)c1cccc(/N=C2/S/C(=C/c3ccccc3O)C(=O)N2C)c1.
What is the InChIKey of propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FYVJVBBTHKLESI-QLHXNQQISA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13(2)27-20(26)15-8-6-9-16(11-15)22-21-23(3)19(25)18(28-21)12-14-7-4-5-10-17(14)24/h4-13,24H,1-3H3/b18-12+,22-21+.
What are the key properties of propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 9485460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).