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

C17H12N2O3S — CID 135478022

IUPAC4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h1-10H,(H,21,22)(H,18,19,20)/b14-10-
InChIKeyMGUIXVWIRPRQGP-UVTDQMKNSA-N
MW324.36 g/mol
LogP3.28
Rot. Bonds3

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

4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 135478022) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID135478022
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h1-10H,(H,21,22)(H,18,19,20)/b14-10-
InChIKeyMGUIXVWIRPRQGP-UVTDQMKNSA-N
XLogP3.28
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 135478022) is 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is MGUIXVWIRPRQGP-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h1-10H,(H,21,22)(H,18,19,20)/b14-10-.
What are the key properties of 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 135478022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).