3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C25H21N3O5S — CID 11839290

IUPAC3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIInChI=1S/C25H21N3O5S/c1-15-8-9-20(16(2)11-15)26-22(29)14-28-23(30)21(34-25(28)33)13-19-7-4-10-27(19)18-6-3-5-17(12-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)/b21-13-
InChIKeyTYNCKJHZTHKMLM-BKUYFWCQSA-N
MW475.53 g/mol
LogP4.47
Rot. Bonds6

About 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 11839290) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID11839290
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIInChI=1S/C25H21N3O5S/c1-15-8-9-20(16(2)11-15)26-22(29)14-28-23(30)21(34-25(28)33)13-19-7-4-10-27(19)18-6-3-5-17(12-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)/b21-13-
InChIKeyTYNCKJHZTHKMLM-BKUYFWCQSA-N
XLogP4.47
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 11839290) is 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1.
What is the InChIKey of 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is TYNCKJHZTHKMLM-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-15-8-9-20(16(2)11-15)26-22(29)14-28-23(30)21(34-25(28)33)13-19-7-4-10-27(19)18-6-3-5-17(12-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)/b21-13-.
What are the key properties of 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 475.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11839290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).