5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol

C26H25ClF3N5O2S — CID 137159426

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol (PubChem CID 137159426) has the molecular formula C26H25ClF3N5O2S and a molecular weight of 564.03 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
• PubChem CID: 137159426
• Molecular Formula: C26H25ClF3N5O2S
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.14
• IUPAC Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
• SMILES: OCCN1CCCN(c2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
• InChI: InChI=1S/C26H25ClF3N5O2S/c27-19-4-2-17(21(14-19)26(28,29)30)13-20(16-3-5-22-18(12-16)15-31-33-22)23-24(37)32-25(38-23)35-7-1-6-34(8-9-35)10-11-36/h2-5,12,14-15,36-37H,1,6-11,13H2
• InChIKey: AVWSURBQYNQARJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 84.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?

The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol (CID 137159426) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol.

What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?

The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol is OCCN1CCCN(c2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.

What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?

The InChIKey is AVWSURBQYNQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2S/c27-19-4-2-17(21(14-19)26(28,29)30)13-20(16-3-5-22-18(12-16)15-31-33-22)23-24(37)32-25(38-23)35-7-1-6-34(8-9-35)10-11-36/h2-5,12,14-15,36-37H,1,6-11,13H2.

What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol has a molecular weight of 564.03 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137159426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).