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

C20H14N4O5S — CID 155547623

IUPAC4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1
InChIInChI=1S/C20H14N4O5S/c25-18-17(30-20(28)21-18)9-12-1-7-16(8-2-12)29-11-14-10-24(23-22-14)15-5-3-13(4-6-15)19(26)27/h1-10H,11H2,(H,26,27)(H,21,25,28)/b17-9-
InChIKeyQVCCPEQQOASTPW-MFOYZWKCSA-N
MW422.42 g/mol
LogP2.87
Rot. Bonds6

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

4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid (PubChem CID 155547623) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid
PubChem CID155547623
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1
InChIInChI=1S/C20H14N4O5S/c25-18-17(30-20(28)21-18)9-12-1-7-16(8-2-12)29-11-14-10-24(23-22-14)15-5-3-13(4-6-15)19(26)27/h1-10H,11H2,(H,26,27)(H,21,25,28)/b17-9-
InChIKeyQVCCPEQQOASTPW-MFOYZWKCSA-N
XLogP2.87
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.87
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 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid (CID 155547623) is 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid is O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1.
What is the InChIKey of 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid?
The InChIKey is QVCCPEQQOASTPW-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14N4O5S/c25-18-17(30-20(28)21-18)9-12-1-7-16(8-2-12)29-11-14-10-24(23-22-14)15-5-3-13(4-6-15)19(26)27/h1-10H,11H2,(H,26,27)(H,21,25,28)/b17-9-.
What are the key properties of 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid?
4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid has a molecular weight of 422.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 155547623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).