4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C23H17ClN2O4S — CID 4518931

IUPAC4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17ClN2O4S/c1-13-11-16(14(2)25(13)18-7-3-15(4-8-18)22(28)29)12-20-21(27)26(23(30)31-20)19-9-5-17(24)6-10-19/h3-12H,1-2H3,(H,28,29)
InChIKeyOFHHSDOIBADROO-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.69
Rot. Bonds4

About 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 4518931) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID4518931
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17ClN2O4S/c1-13-11-16(14(2)25(13)18-7-3-15(4-8-18)22(28)29)12-20-21(27)26(23(30)31-20)19-9-5-17(24)6-10-19/h3-12H,1-2H3,(H,28,29)
InChIKeyOFHHSDOIBADROO-UHFFFAOYSA-N
XLogP5.69
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6025518
4-[3-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126344384
methyl 4-[3-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2894364
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224381
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872087
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599
butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138045
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
methyl 3-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126214674
2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 46853016
2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126221084

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 4518931) is 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is OFHHSDOIBADROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-13-11-16(14(2)25(13)18-7-3-15(4-8-18)22(28)29)12-20-21(27)26(23(30)31-20)19-9-5-17(24)6-10-19/h3-12H,1-2H3,(H,28,29).
What are the key properties of 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 452.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 4518931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).