4-[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 2172420

IUPAC4-[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(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIInChI=1S/C26H23N3O5S/c1-15-4-8-20(9-5-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-12-16(2)29(17(19)3)21-10-6-18(7-11-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-
InChIKeyUUOGUPWCJKKAMM-XKZIYDEJSA-N
MW489.55 g/mol
LogP4.78
Rot. Bonds6

About 4-[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

4-[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 2172420) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID2172420
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name4-[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(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIInChI=1S/C26H23N3O5S/c1-15-4-8-20(9-5-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-12-16(2)29(17(19)3)21-10-6-18(7-11-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-
InChIKeyUUOGUPWCJKKAMM-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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Related Compounds

CID 1976201
CID 1976201
CID 1729026
CID 1729026
CID 2286360
CID 2286360
CID 6148173
CID 6148173
CID 22310672
CID 22310672
CID 897520
CID 897520
CID 1348255
CID 1348255
CID 1363714
CID 1363714
CID 1721856
CID 1721856
CID 1924075
CID 1924075
CID 6520528
CID 6520528
CID 7345820
CID 7345820

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 2172420) is 4-[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 4-[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 4-[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(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1.
What is the InChIKey of 4-[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 UUOGUPWCJKKAMM-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-15-4-8-20(9-5-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-12-16(2)29(17(19)3)21-10-6-18(7-11-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-.
What are the key properties of 4-[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?
4-[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 4-[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 2172420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).