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

C11H9NO4S — CID 4097443

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H9NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-4,8H,5H2,(H,14,15)(H,12,13,16)
InChIKeyFRBRUKMTQQUPMD-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.28
Rot. Bonds3

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

4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid (PubChem CID 4097443) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid
PubChem CID4097443
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H9NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-4,8H,5H2,(H,14,15)(H,12,13,16)
InChIKeyFRBRUKMTQQUPMD-UHFFFAOYSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
4-[(2-Amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 162671961
4-(3-((2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid
CID 175027
4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1201238
5-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459957
4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 71451618
(R)-4-(3-(3-(2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid
CID 6917895
ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate
CID 15751799
Benzoic acid, 4-(3-(3-(2-(1-hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)-, (S)-
CID 44343647
4-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 125822161
4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]benzoic acid
CID 178297276

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid (CID 4097443) is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid is O=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid?
The InChIKey is FRBRUKMTQQUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-4,8H,5H2,(H,14,15)(H,12,13,16).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid?
4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 4097443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).