(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H22BrN5O2S — CID 6534093

IUPAC(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C29H22BrN5O2S/c1-18(2)37-24-14-10-19(11-15-24)26-21(17-34(32-26)23-6-4-3-5-7-23)16-25-28(36)35-29(38-25)31-27(33-35)20-8-12-22(30)13-9-20/h3-18H,1-2H3/b25-16-
InChIKeyQLROXOCRLQVQRH-XYGWBWBKSA-N
MW584.50 g/mol
LogP5.77
Rot. Bonds6

About (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6534093) has the molecular formula C29H22BrN5O2S and a molecular weight of 584.50 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6534093
Molecular FormulaC29H22BrN5O2S
Molecular Weight584.50 g/mol
Exact Mass583.07
IUPAC Name(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C29H22BrN5O2S/c1-18(2)37-24-14-10-19(11-15-24)26-21(17-34(32-26)23-6-4-3-5-7-23)16-25-28(36)35-29(38-25)31-27(33-35)20-8-12-22(30)13-9-20/h3-18H,1-2H3/b25-16-
InChIKeyQLROXOCRLQVQRH-XYGWBWBKSA-N
XLogP5.77
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3604510
(5Z)-2-(4-bromophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804815
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250
(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6534953
(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
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269188
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6370184
2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3451453
2-(4-methylphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3707254
5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3751409
2-(4-methoxyphenyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502510

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6534093) is (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1.
What is the InChIKey of (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QLROXOCRLQVQRH-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H22BrN5O2S/c1-18(2)37-24-14-10-19(11-15-24)26-21(17-34(32-26)23-6-4-3-5-7-23)16-25-28(36)35-29(38-25)31-27(33-35)20-8-12-22(30)13-9-20/h3-18H,1-2H3/b25-16-.
What are the key properties of (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 584.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromophenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6534093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).