2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide

C21H17N5O4S — CID 155295851

IUPAC2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1)Nc1ccccc1
InChIInChI=1S/C21H17N5O4S/c27-19(22-15-4-2-1-3-5-15)12-26-11-16(24-25-26)13-30-17-8-6-14(7-9-17)10-18-20(28)23-21(29)31-18/h1-11H,12-13H2,(H,22,27)(H,23,28,29)
InChIKeyQHIZDUHPZJMWSH-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.82
Rot. Bonds7

About 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide

2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide (PubChem CID 155295851) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
PubChem CID155295851
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1)Nc1ccccc1
InChIInChI=1S/C21H17N5O4S/c27-19(22-15-4-2-1-3-5-15)12-26-11-16(24-25-26)13-30-17-8-6-14(7-9-17)10-18-20(28)23-21(29)31-18/h1-11H,12-13H2,(H,22,27)(H,23,28,29)
InChIKeyQHIZDUHPZJMWSH-UHFFFAOYSA-N
XLogP2.82
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide (CID 155295851) is 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide is O=C(Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1)Nc1ccccc1.
What is the InChIKey of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The InChIKey is QHIZDUHPZJMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-19(22-15-4-2-1-3-5-15)12-26-11-16(24-25-26)13-30-17-8-6-14(7-9-17)10-18-20(28)23-21(29)31-18/h1-11H,12-13H2,(H,22,27)(H,23,28,29).
What are the key properties of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide has a molecular weight of 435.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 155295851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).