N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide

C23H18ClN3O2S2 — CID 980193

About N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide

N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide (PubChem CID 980193) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
• PubChem CID: 980193
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)sc2c1
• InChI: InChI=1S/C23H18ClN3O2S2/c1-14-5-2-3-8-18(14)22(29)26-17-9-10-19-20(12-17)31-23(27-19)30-13-21(28)25-16-7-4-6-15(24)11-16/h2-12H,13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: PUCSKXCZSXCBTB-UHFFFAOYSA-N
• XLogP: 6.24
• 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	468.00
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide (CID 980193) is N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)sc2c1.

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

The InChIKey is PUCSKXCZSXCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-14-5-2-3-8-18(14)22(29)26-17-9-10-19-20(12-17)31-23(27-19)30-13-21(28)25-16-7-4-6-15(24)11-16/h2-12H,13H2,1H3,(H,25,28)(H,26,29).

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

N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide has a molecular weight of 468.00 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide is sourced from PubChem (CID 980193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).