5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C26H24ClN5O2S — CID 30674942

About 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30674942) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30674942
• Molecular Formula: C26H24ClN5O2S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1
• InChI: InChI=1S/C26H24ClN5O2S/c1-17-5-2-6-18(15-17)22(31-12-10-30(11-13-31)20-8-3-7-19(27)16-20)23-25(33)32-26(35-23)28-24(29-32)21-9-4-14-34-21/h2-9,14-16,22,33H,10-13H2,1H3/t22-/m0/s1
• InChIKey: ANGKDTNDKQXDKO-QFIPXVFZSA-N
• XLogP: 5.63
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30674942) is 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1.

What is the InChIKey of 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is ANGKDTNDKQXDKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-17-5-2-6-18(15-17)22(31-12-10-30(11-13-31)20-8-3-7-19(27)16-20)23-25(33)32-26(35-23)28-24(29-32)21-9-4-14-34-21/h2-9,14-16,22,33H,10-13H2,1H3/t22-/m0/s1.

What are the key properties of 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 506.03 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30674942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).