S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate

C28H20FN3OS2 — CID 18847457

About S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate

S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate (PubChem CID 18847457) has the molecular formula C28H20FN3OS2 and a molecular weight of 497.62 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate.

Molecular Properties

• Compound Name: S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate
• PubChem CID: 18847457
• Molecular Formula: C28H20FN3OS2
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.10
• IUPAC Name: S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate
• SMILES: O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Sc1nc2ccccc2s1
• InChI: InChI=1S/C28H20FN3OS2/c29-18-13-15-22-20(16-18)19(27(31-22)24-14-12-17-6-1-2-8-21(17)30-24)7-5-11-26(33)35-28-32-23-9-3-4-10-25(23)34-28/h1-4,6,8-10,12-16,31H,5,7,11H2
• InChIKey: DGSIZMAREINORC-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate?

The IUPAC name of S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate (CID 18847457) is S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate.

What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate?

The canonical SMILES for S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Sc1nc2ccccc2s1.

What is the InChIKey of S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate?

The InChIKey is DGSIZMAREINORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3OS2/c29-18-13-15-22-20(16-18)19(27(31-22)24-14-12-17-6-1-2-8-21(17)30-24)7-5-11-26(33)35-28-32-23-9-3-4-10-25(23)34-28/h1-4,6,8-10,12-16,31H,5,7,11H2.

What are the key properties of S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate?

S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate has a molecular weight of 497.62 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-(1,3-benzothiazol-2-yl) 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanethioate is sourced from PubChem (CID 18847457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).