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

C28H20N2O3S — CID 44582394

IUPAC4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C28H20N2O3S/c31-26-25(17-20-12-13-21-6-4-5-7-23(21)16-20)34-28(29-24-8-2-1-3-9-24)30(26)18-19-10-14-22(15-11-19)27(32)33/h1-17H,18H2,(H,32,33)/b25-17-,29-28-
InChIKeyYMCAFJIHSRLDLR-HZPABMAHSA-N
MW464.55 g/mol
LogP6.34
Rot. Bonds5

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

4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 44582394) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID44582394
Molecular FormulaC28H20N2O3S
Molecular Weight464.55 g/mol
Exact Mass464.12
IUPAC Name4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C28H20N2O3S/c31-26-25(17-20-12-13-21-6-4-5-7-23(21)16-20)34-28(29-24-8-2-1-3-9-24)30(26)18-19-10-14-22(15-11-19)27(32)33/h1-17H,18H2,(H,32,33)/b25-17-,29-28-
InChIKeyYMCAFJIHSRLDLR-HZPABMAHSA-N
XLogP6.34
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
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-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 44582394) is 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1.
What is the InChIKey of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is YMCAFJIHSRLDLR-HZPABMAHSA-N. The full InChI is InChI=1S/C28H20N2O3S/c31-26-25(17-20-12-13-21-6-4-5-7-23(21)16-20)34-28(29-24-8-2-1-3-9-24)30(26)18-19-10-14-22(15-11-19)27(32)33/h1-17H,18H2,(H,32,33)/b25-17-,29-28-.
What are the key properties of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 464.55 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 44582394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).