(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H20BrN3O3S — CID 18821647

IUPAC(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C26H20BrN3O3S/c1-2-15-32-20-10-3-17(4-11-20)5-14-24-28-26-30(29-24)25(31)23(34-26)16-21-12-13-22(33-21)18-6-8-19(27)9-7-18/h3-14,16H,2,15H2,1H3/b14-5+,23-16-
InChIKeyIWGHDCHJQZYODH-MQSBXIHASA-N
MW534.44 g/mol
LogP5.68
Rot. Bonds7

About (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821647) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18821647
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C26H20BrN3O3S/c1-2-15-32-20-10-3-17(4-11-20)5-14-24-28-26-30(29-24)25(31)23(34-26)16-21-12-13-22(33-21)18-6-8-19(27)9-7-18/h3-14,16H,2,15H2,1H3/b14-5+,23-16-
InChIKeyIWGHDCHJQZYODH-MQSBXIHASA-N
XLogP5.68
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 18821576
ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 18821574
(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816591
4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4709985
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431080
(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821257
(5Z)-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821439
(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821589
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821620
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821063
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3760653
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34314040

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821647) is (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is IWGHDCHJQZYODH-MQSBXIHASA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-2-15-32-20-10-3-17(4-11-20)5-14-24-28-26-30(29-24)25(31)23(34-26)16-21-12-13-22(33-21)18-6-8-19(27)9-7-18/h3-14,16H,2,15H2,1H3/b14-5+,23-16-.
What are the key properties of (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 534.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).