4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H17NO6S — CID 7344942

IUPAC4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C17H17NO6S/c1-10(2)9-24-14(19)8-18-15(20)13(25-17(18)23)7-11-3-5-12(6-4-11)16(21)22/h3-7,10H,8-9H2,1-2H3,(H,21,22)/b13-7-
InChIKeyOQGQQYZJXRDYBQ-QPEQYQDCSA-N
MW363.39 g/mol
LogP2.62
Rot. Bonds6

About 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 7344942) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID7344942
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C17H17NO6S/c1-10(2)9-24-14(19)8-18-15(20)13(25-17(18)23)7-11-3-5-12(6-4-11)16(21)22/h3-7,10H,8-9H2,1-2H3,(H,21,22)/b13-7-
InChIKeyOQGQQYZJXRDYBQ-QPEQYQDCSA-N
XLogP2.62
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 7344942) is 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is OQGQQYZJXRDYBQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-10(2)9-24-14(19)8-18-15(20)13(25-17(18)23)7-11-3-5-12(6-4-11)16(21)22/h3-7,10H,8-9H2,1-2H3,(H,21,22)/b13-7-.
What are the key properties of 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 7344942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).