(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H18ClN3O2S — CID 50853106

IUPAC(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(COc2cccc(/C=c3/sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c2)cc1
InChIInChI=1S/C25H18ClN3O2S/c1-16-5-7-17(8-6-16)15-31-21-4-2-3-18(13-21)14-22-24(30)29-25(32-22)27-23(28-29)19-9-11-20(26)12-10-19/h2-14H,15H2,1H3/b22-14+
InChIKeyMCQJFSGMJMQEFD-HYARGMPZSA-N
MW459.96 g/mol
LogP4.91
Rot. Bonds5

About (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 50853106) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID50853106
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC Name(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(COc2cccc(/C=c3/sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c2)cc1
InChIInChI=1S/C25H18ClN3O2S/c1-16-5-7-17(8-6-16)15-31-21-4-2-3-18(13-21)14-22-24(30)29-25(32-22)27-23(28-29)19-9-11-20(26)12-10-19/h2-14H,15H2,1H3/b22-14+
InChIKeyMCQJFSGMJMQEFD-HYARGMPZSA-N
XLogP4.91
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853065
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853129
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
(5Z)-2-methyl-5-[(3-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256152
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
(5Z)-2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533210
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
(5E)-2-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142893
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125138
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6259021
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
[4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6513739

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 50853106) is (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccc(COc2cccc(/C=c3/sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c2)cc1.
What is the InChIKey of (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MCQJFSGMJMQEFD-HYARGMPZSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c1-16-5-7-17(8-6-16)15-31-21-4-2-3-18(13-21)14-22-24(30)29-25(32-22)27-23(28-29)19-9-11-20(26)12-10-19/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 459.96 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chlorophenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 50853106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).