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

C20H16N2O5S — CID 2266660

IUPAC4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-12-2-8-15(9-3-12)21-17(23)11-22-18(24)16(28-20(22)27)10-13-4-6-14(7-5-13)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-
InChIKeyMMTCHCDNVMFCTA-YBEGLDIGSA-N
MW396.42 g/mol
LogP3.37
Rot. Bonds5

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

4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 2266660) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID2266660
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-12-2-8-15(9-3-12)21-17(23)11-22-18(24)16(28-20(22)27)10-13-4-6-14(7-5-13)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-
InChIKeyMMTCHCDNVMFCTA-YBEGLDIGSA-N
XLogP3.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 2266660) is 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is MMTCHCDNVMFCTA-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12-2-8-15(9-3-12)21-17(23)11-22-18(24)16(28-20(22)27)10-13-4-6-14(7-5-13)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-.
What are the key properties of 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2266660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).