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

C22H19N5O5S — CID 155295861

IUPAC2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1
InChIInChI=1S/C22H19N5O5S/c1-31-18-5-3-2-4-17(18)23-20(28)12-27-11-15(25-26-27)13-32-16-8-6-14(7-9-16)10-19-21(29)24-22(30)33-19/h2-11H,12-13H2,1H3,(H,23,28)(H,24,29,30)
InChIKeyTWVPQOWLCQQDRH-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.83
Rot. Bonds8

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

2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 155295861) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID155295861
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1
InChIInChI=1S/C22H19N5O5S/c1-31-18-5-3-2-4-17(18)23-20(28)12-27-11-15(25-26-27)13-32-16-8-6-14(7-9-16)10-19-21(29)24-22(30)33-19/h2-11H,12-13H2,1H3,(H,23,28)(H,24,29,30)
InChIKeyTWVPQOWLCQQDRH-UHFFFAOYSA-N
XLogP2.83
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide (CID 155295861) is 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1cc(COc2ccc(C=C3SC(=O)NC3=O)cc2)nn1.
What is the InChIKey of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is TWVPQOWLCQQDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-31-18-5-3-2-4-17(18)23-20(28)12-27-11-15(25-26-27)13-32-16-8-6-14(7-9-16)10-19-21(29)24-22(30)33-19/h2-11H,12-13H2,1H3,(H,23,28)(H,24,29,30).
What are the key properties of 2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 465.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 155295861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).