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

C21H18BrN3OS — CID 6527410

IUPAC(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H18BrN3OS/c1-21(2,3)15-8-4-13(5-9-15)12-17-19(26)25-20(27-17)23-18(24-25)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12-
InChIKeyUHRXXGFHEVKVED-ATVHPVEESA-N
MW440.37 g/mol
LogP4.43
Rot. Bonds2

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

(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6527410) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6527410
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H18BrN3OS/c1-21(2,3)15-8-4-13(5-9-15)12-17-19(26)25-20(27-17)23-18(24-25)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12-
InChIKeyUHRXXGFHEVKVED-ATVHPVEESA-N
XLogP4.43
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z)-2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125209
(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124679
(5Z)-2-(4-bromophenyl)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126659
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6131145
(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
2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615758
(5Z)-2-(4-tert-butylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6003604
(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
2-(4-bromophenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908471
2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide
CID 6126466
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 32885018

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6527410) is (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)(C)c1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1.
What is the InChIKey of (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is UHRXXGFHEVKVED-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-21(2,3)15-8-4-13(5-9-15)12-17-19(26)25-20(27-17)23-18(24-25)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12-.
What are the key properties of (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 440.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).