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

C23H18N2O3S2 — CID 123688351

IUPAC4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
SMILESCc1ccc(/N=C2/SC(=Cc3cc(-c4ccc(C(=O)O)cc4)cs3)C(=O)N2C)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-3-9-18(10-4-14)24-23-25(2)21(26)20(30-23)12-19-11-17(13-29-19)15-5-7-16(8-6-15)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+
InChIKeyRXTFBXDPOGKGOC-KDPNONTRSA-N
MW434.54 g/mol
LogP5.66
Rot. Bonds4

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

4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (PubChem CID 123688351) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
PubChem CID123688351
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
SMILESCc1ccc(/N=C2/SC(=Cc3cc(-c4ccc(C(=O)O)cc4)cs3)C(=O)N2C)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-3-9-18(10-4-14)24-23-25(2)21(26)20(30-23)12-19-11-17(13-29-19)15-5-7-16(8-6-15)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+
InChIKeyRXTFBXDPOGKGOC-KDPNONTRSA-N
XLogP5.66
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (CID 123688351) is 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is Cc1ccc(/N=C2/SC(=Cc3cc(-c4ccc(C(=O)O)cc4)cs3)C(=O)N2C)cc1.
What is the InChIKey of 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The InChIKey is RXTFBXDPOGKGOC-KDPNONTRSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-14-3-9-18(10-4-14)24-23-25(2)21(26)20(30-23)12-19-11-17(13-29-19)15-5-7-16(8-6-15)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+.
What are the key properties of 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 123688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).