[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

C19H13N3O5S2 — CID 11633286

IUPAC[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCc1cc(-c2nc(COC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)cs2)no1
InChIInChI=1S/C19H13N3O5S2/c1-10-6-14(22-27-10)17-20-13(9-28-17)8-26-18(24)12-4-2-11(3-5-12)7-15-16(23)21-19(25)29-15/h2-7,9H,8H2,1H3,(H,21,23,25)/b15-7-
InChIKeyCFQMEWUXYSIXTQ-CHHVJCJISA-N
MW427.46 g/mol
LogP3.79
Rot. Bonds5

About [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 11633286) has the molecular formula C19H13N3O5S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID11633286
Molecular FormulaC19H13N3O5S2
Molecular Weight427.46 g/mol
Exact Mass427.03
IUPAC Name[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCc1cc(-c2nc(COC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)cs2)no1
InChIInChI=1S/C19H13N3O5S2/c1-10-6-14(22-27-10)17-20-13(9-28-17)8-26-18(24)12-4-2-11(3-5-12)7-15-16(23)21-19(25)29-15/h2-7,9H,8H2,1H3,(H,21,23,25)/b15-7-
InChIKeyCFQMEWUXYSIXTQ-CHHVJCJISA-N
XLogP3.79
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 11633286) is [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is Cc1cc(-c2nc(COC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)cs2)no1.
What is the InChIKey of [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is CFQMEWUXYSIXTQ-CHHVJCJISA-N. The full InChI is InChI=1S/C19H13N3O5S2/c1-10-6-14(22-27-10)17-20-13(9-28-17)8-26-18(24)12-4-2-11(3-5-12)7-15-16(23)21-19(25)29-15/h2-7,9H,8H2,1H3,(H,21,23,25)/b15-7-.
What are the key properties of [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 11633286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).