4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C11H8N2O3S — CID 137244728

IUPAC4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)
InChIKeyXAAJPLDVJNMAIC-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.52
Rot. Bonds2

About 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 137244728) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID137244728
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)
InChIKeyXAAJPLDVJNMAIC-UHFFFAOYSA-N
XLogP1.52
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
2-imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171129571
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 7172486
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 171129862
(5E)-2-imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 154792233
[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 171128489
4-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
5-(dibenzofuran-2-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
CID 140682660
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 171128966
(5E)-2-imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 168510639

Frequently Asked Questions

What is the IUPAC name of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 137244728) is 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is [H]/N=C1\NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is XAAJPLDVJNMAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14).
What are the key properties of 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 248.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 137244728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).