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

C26H23N3O5S — CID 2286360

IUPAC3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)cc1
InChIInChI=1S/C26H23N3O5S/c1-15-7-9-20(10-8-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-11-16(2)29(17(19)3)21-6-4-5-18(12-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-
InChIKeyRYKMEYNZAPTMQY-XKZIYDEJSA-N
MW489.55 g/mol
LogP4.78
Rot. Bonds6

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

3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 2286360) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID2286360
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)cc1
InChIInChI=1S/C26H23N3O5S/c1-15-7-9-20(10-8-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-11-16(2)29(17(19)3)21-6-4-5-18(12-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-
InChIKeyRYKMEYNZAPTMQY-XKZIYDEJSA-N
XLogP4.78
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 2286360) is 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-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\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)cc1.
What is the InChIKey of 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is RYKMEYNZAPTMQY-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-15-7-9-20(10-8-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-11-16(2)29(17(19)3)21-6-4-5-18(12-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-.
What are the key properties of 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 2286360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).