(5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C30H22ClN5O2S — CID 18805013

About (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805013) has the molecular formula C30H22ClN5O2S and a molecular weight of 552.06 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805013
• Molecular Formula: C30H22ClN5O2S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.12
• IUPAC Name: (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1
• InChI: InChI=1S/C30H22ClN5O2S/c1-3-15-38-24-13-14-25(19(2)16-24)27-21(18-35(33-27)23-7-5-4-6-8-23)17-26-29(37)36-30(39-26)32-28(34-36)20-9-11-22(31)12-10-20/h3-14,16-18H,1,15H2,2H3/b26-17-
• InChIKey: DLDKQYOVBLXPRE-ONUIUJJFSA-N
• XLogP: 5.75
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805013) is (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is DLDKQYOVBLXPRE-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H22ClN5O2S/c1-3-15-38-24-13-14-25(19(2)16-24)27-21(18-35(33-27)23-7-5-4-6-8-23)17-26-29(37)36-30(39-26)32-28(34-36)20-9-11-22(31)12-10-20/h3-14,16-18H,1,15H2,2H3/b26-17-.

What are the key properties of (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 552.06 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).