5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol

C18H13FN2OS2 — CID 136630108

About 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol

5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol (PubChem CID 136630108) has the molecular formula C18H13FN2OS2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol.

Molecular Properties

• Compound Name: 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol
• PubChem CID: 136630108
• Molecular Formula: C18H13FN2OS2
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.05
• IUPAC Name: 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol
• SMILES: Cc1nc2c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)ccc2s1
• InChI: InChI=1S/C18H13FN2OS2/c1-10-21-16-15(23-10)7-6-14(17(16)22)18-20-9-13(24-18)8-11-2-4-12(19)5-3-11/h2-7,9,22H,8H2,1H3
• InChIKey: QQSSWEQJYOBNCP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol?

The IUPAC name of 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol (CID 136630108) is 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol.

What is the SMILES notation for 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol?

The canonical SMILES for 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol is Cc1nc2c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)ccc2s1.

What is the InChIKey of 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol?

The InChIKey is QQSSWEQJYOBNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS2/c1-10-21-16-15(23-10)7-6-14(17(16)22)18-20-9-13(24-18)8-11-2-4-12(19)5-3-11/h2-7,9,22H,8H2,1H3.

What are the key properties of 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol?

5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol has a molecular weight of 356.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-1,3-benzothiazol-4-ol is sourced from PubChem (CID 136630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).