(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H18ClN5O2S2 — CID 18818555

About (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818555) has the molecular formula C27H18ClN5O2S2 and a molecular weight of 544.06 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18818555
• Molecular Formula: C27H18ClN5O2S2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.06
• IUPAC Name: (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1Cl
• InChI: InChI=1S/C27H18ClN5O2S2/c1-35-22-11-9-17(14-21(22)28)25-18(16-32(31-25)19-6-3-2-4-7-19)15-23-26(34)33-27(37-23)29-24(30-33)12-10-20-8-5-13-36-20/h2-16H,1H3/b12-10+,23-15-
• InChIKey: MSSIVNMQMLWIJS-ISRGICRHSA-N
• XLogP: 5.45
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818555) is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1Cl.

What is the InChIKey of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is MSSIVNMQMLWIJS-ISRGICRHSA-N. The full InChI is InChI=1S/C27H18ClN5O2S2/c1-35-22-11-9-17(14-21(22)28)25-18(16-32(31-25)19-6-3-2-4-7-19)15-23-26(34)33-27(37-23)29-24(30-33)12-10-20-8-5-13-36-20/h2-16H,1H3/b12-10+,23-15-.

What are the key properties of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 544.06 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).