3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C22H15ClFN3O2S2 — CID 46264095

About 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264095) has the molecular formula C22H15ClFN3O2S2 and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 46264095
• Molecular Formula: C22H15ClFN3O2S2
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.03
• IUPAC Name: 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1)Nc1ccccc1F
• InChI: InChI=1S/C22H15ClFN3O2S2/c23-14-5-3-4-13(10-14)21(29)25-15-8-9-18-19(11-15)31-22(27-18)30-12-20(28)26-17-7-2-1-6-16(17)24/h1-11H,12H2,(H,25,29)(H,26,28)
• InChIKey: UNHXWOQHPHJUCA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264095) is 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2s1)Nc1ccccc1F.

What is the InChIKey of 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is UNHXWOQHPHJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S2/c23-14-5-3-4-13(10-14)21(29)25-15-8-9-18-19(11-15)31-22(27-18)30-12-20(28)26-17-7-2-1-6-16(17)24/h1-11H,12H2,(H,25,29)(H,26,28).

What are the key properties of 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).