4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C15H15NO4S — CID 6342625

IUPAC4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C15H15NO4S/c1-3-9(2)16-13(17)12(21-15(16)20)8-10-4-6-11(7-5-10)14(18)19/h4-9H,3H2,1-2H3,(H,18,19)/b12-8+/t9-/m1/s1
InChIKeyCDEHCKCDXDGRSX-YXYQAXARSA-N
MW305.36 g/mol
LogP3.22
Rot. Bonds4

About 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 6342625) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID6342625
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C15H15NO4S/c1-3-9(2)16-13(17)12(21-15(16)20)8-10-4-6-11(7-5-10)14(18)19/h4-9H,3H2,1-2H3,(H,18,19)/b12-8+/t9-/m1/s1
InChIKeyCDEHCKCDXDGRSX-YXYQAXARSA-N
XLogP3.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 5455905
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
(5E)-3-[(2S)-butan-2-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019966
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 6294715
3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
3-[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126019753
(2S)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2384027
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126027548
3-(1-bromopropan-2-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286126

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 6342625) is 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is CDEHCKCDXDGRSX-YXYQAXARSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-3-9(2)16-13(17)12(21-15(16)20)8-10-4-6-11(7-5-10)14(18)19/h4-9H,3H2,1-2H3,(H,18,19)/b12-8+/t9-/m1/s1.
What are the key properties of 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6342625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).