2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C24H25N3O4S — CID 4615758

IUPAC2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc(OC)c1OC
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)16-9-7-15(8-10-16)21-25-23-27(26-21)22(28)19(32-23)13-14-11-17(29-4)20(31-6)18(12-14)30-5/h7-13H,1-6H3
InChIKeyTVTREXITACQEAC-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.69
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4615758) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4615758
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc(OC)c1OC
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)16-9-7-15(8-10-16)21-25-23-27(26-21)22(28)19(32-23)13-14-11-17(29-4)20(31-6)18(12-14)30-5/h7-13H,1-6H3
InChIKeyTVTREXITACQEAC-UHFFFAOYSA-N
XLogP3.69
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
(5Z)-2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125209
(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852948
2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3760566
(5E)-2-(2,4-dichlorophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060686
(2Z)-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1183692
5-[(5-methylfuran-2-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5150150
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2277033
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4615758) is 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(C=c2sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is TVTREXITACQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-24(2,3)16-9-7-15(8-10-16)21-25-23-27(26-21)22(28)19(32-23)13-14-11-17(29-4)20(31-6)18(12-14)30-5/h7-13H,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 451.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4615758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).