(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H13BrN4O3S — CID 155528406

IUPAC(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)S1
InChIInChI=1S/C19H13BrN4O3S/c20-13-3-5-15(6-4-13)24-10-14(22-23-24)11-27-16-7-1-12(2-8-16)9-17-18(25)21-19(26)28-17/h1-10H,11H2,(H,21,25,26)/b17-9-
InChIKeyYDMYRRCKEOBXBV-MFOYZWKCSA-N
MW457.31 g/mol
LogP3.93
Rot. Bonds5

About (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155528406) has the molecular formula C19H13BrN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155528406
Molecular FormulaC19H13BrN4O3S
Molecular Weight457.31 g/mol
Exact Mass455.99
IUPAC Name(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)S1
InChIInChI=1S/C19H13BrN4O3S/c20-13-3-5-15(6-4-13)24-10-14(22-23-24)11-27-16-7-1-12(2-8-16)9-17-18(25)21-19(26)28-17/h1-10H,11H2,(H,21,25,26)/b17-9-
InChIKeyYDMYRRCKEOBXBV-MFOYZWKCSA-N
XLogP3.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155528406) is (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YDMYRRCKEOBXBV-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H13BrN4O3S/c20-13-3-5-15(6-4-13)24-10-14(22-23-24)11-27-16-7-1-12(2-8-16)9-17-18(25)21-19(26)28-17/h1-10H,11H2,(H,21,25,26)/b17-9-.
What are the key properties of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155528406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).