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

C22H15ClN2O3S2 — CID 123842208

IUPAC3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
SMILESCN1C(=O)C(=Cc2cc(-c3cccc(C(=O)O)c3)cs2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3S2/c1-25-20(26)19(30-22(25)24-17-7-5-16(23)6-8-17)11-18-10-15(12-29-18)13-3-2-4-14(9-13)21(27)28/h2-12H,1H3,(H,27,28)/b19-11?,24-22+
InChIKeyRLYDMVIWALSQJH-CXXYUICYSA-N
MW454.96 g/mol
LogP6.00
Rot. Bonds4

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

3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (PubChem CID 123842208) has the molecular formula C22H15ClN2O3S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
PubChem CID123842208
Molecular FormulaC22H15ClN2O3S2
Molecular Weight454.96 g/mol
Exact Mass454.02
IUPAC Name3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
SMILESCN1C(=O)C(=Cc2cc(-c3cccc(C(=O)O)c3)cs2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3S2/c1-25-20(26)19(30-22(25)24-17-7-5-16(23)6-8-17)11-18-10-15(12-29-18)13-3-2-4-14(9-13)21(27)28/h2-12H,1H3,(H,27,28)/b19-11?,24-22+
InChIKeyRLYDMVIWALSQJH-CXXYUICYSA-N
XLogP6.00
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'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 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The IUPAC name of 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid (CID 123842208) is 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is CN1C(=O)C(=Cc2cc(-c3cccc(C(=O)O)c3)cs2)S/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
The InChIKey is RLYDMVIWALSQJH-CXXYUICYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S2/c1-25-20(26)19(30-22(25)24-17-7-5-16(23)6-8-17)11-18-10-15(12-29-18)13-3-2-4-14(9-13)21(27)28/h2-12H,1H3,(H,27,28)/b19-11?,24-22+.
What are the key properties of 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid?
3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid has a molecular weight of 454.96 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 123842208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).