(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H22BrN3OS — CID 11798489

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)Cc1ccc(C(C)c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1
InChIInChI=1S/C23H22BrN3OS/c1-14(2)11-16-7-9-18(10-8-16)15(3)21-25-23-27(26-21)22(28)20(29-23)13-17-5-4-6-19(24)12-17/h4-10,12-15H,11H2,1-3H3/b20-13-
InChIKeyUUHDLWRPFQWAMX-MOSHPQCFSA-N
MW468.42 g/mol
LogP4.81
Rot. Bonds5

About (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 11798489) has the molecular formula C23H22BrN3OS and a molecular weight of 468.42 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID11798489
Molecular FormulaC23H22BrN3OS
Molecular Weight468.42 g/mol
Exact Mass467.07
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)Cc1ccc(C(C)c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1
InChIInChI=1S/C23H22BrN3OS/c1-14(2)11-16-7-9-18(10-8-16)15(3)21-25-23-27(26-21)22(28)20(29-23)13-17-5-4-6-19(24)12-17/h4-10,12-15H,11H2,1-3H3/b20-13-
InChIKeyUUHDLWRPFQWAMX-MOSHPQCFSA-N
XLogP4.81
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z)-5-benzylidene-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10715381
(5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 51034278
(5Z)-5-benzylidene-2-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10873363
5-[(3-bromophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912289
acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 75095322
2-[(3-bromophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2861457
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
5-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4519692
(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1416188
2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3783923
[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6517619
[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 118729075

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 11798489) is (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)Cc1ccc(C(C)c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is UUHDLWRPFQWAMX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22BrN3OS/c1-14(2)11-16-7-9-18(10-8-16)15(3)21-25-23-27(26-21)22(28)20(29-23)13-17-5-4-6-19(24)12-17/h4-10,12-15H,11H2,1-3H3/b20-13-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 468.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 11798489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).