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

C19H15NO5S — CID 2275578

IUPAC4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)24)10-14-4-2-3-5-15(14)25-11-12-6-8-13(9-7-12)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-
InChIKeyFGHHAGGOVYGTHS-YBEGLDIGSA-N
MW369.40 g/mol
LogP3.63
Rot. Bonds5

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

4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 2275578) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID2275578
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)24)10-14-4-2-3-5-15(14)25-11-12-6-8-13(9-7-12)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-
InChIKeyFGHHAGGOVYGTHS-YBEGLDIGSA-N
XLogP3.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 2275578) is 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is FGHHAGGOVYGTHS-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)24)10-14-4-2-3-5-15(14)25-11-12-6-8-13(9-7-12)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-.
What are the key properties of 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2275578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).