N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide

C23H17ClFN3O2S2 — CID 980153

About N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide

N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide (PubChem CID 980153) has the molecular formula C23H17ClFN3O2S2 and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
• PubChem CID: 980153
• Molecular Formula: C23H17ClFN3O2S2
• Molecular Weight: 485.99 g/mol
• Exact Mass: 485.04
• IUPAC Name: N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1
• InChI: InChI=1S/C23H17ClFN3O2S2/c1-13-2-5-15(24)10-19(13)27-21(29)12-31-23-28-18-9-8-17(11-20(18)32-23)26-22(30)14-3-6-16(25)7-4-14/h2-11H,12H2,1H3,(H,26,30)(H,27,29)
• InChIKey: XKJAIWMZZYOINZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide?

The IUPAC name of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide (CID 980153) is N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide?

The canonical SMILES for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1.

What is the InChIKey of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide?

The InChIKey is XKJAIWMZZYOINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S2/c1-13-2-5-15(24)10-19(13)27-21(29)12-31-23-28-18-9-8-17(11-20(18)32-23)26-22(30)14-3-6-16(25)7-4-14/h2-11H,12H2,1H3,(H,26,30)(H,27,29).

What are the key properties of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide?

N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide has a molecular weight of 485.99 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide is sourced from PubChem (CID 980153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).