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

C24H19N3O5S — CID 11839291

IUPAC3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C24H19N3O5S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-
InChIKeyRATSDBSYQJWTGX-MOSHPQCFSA-N
MW461.50 g/mol
LogP4.16
Rot. Bonds6

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

3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 11839291) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-[2-(2-methylanilino)-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-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID11839291
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C24H19N3O5S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-
InChIKeyRATSDBSYQJWTGX-MOSHPQCFSA-N
XLogP4.16
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.16
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-methylanilino)-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-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 11839291) is 3-[2-[(Z)-[3-[2-(2-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-[(Z)-[3-[2-(2-methylanilino)-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-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is RATSDBSYQJWTGX-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-.
What are the key properties of 3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.16, 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-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11839291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).