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

C23H18ClN3O2S2 — CID 46264043

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

2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264043) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 46264043
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1
• InChI: InChI=1S/C23H18ClN3O2S2/c1-14-6-2-5-9-18(14)26-21(28)13-30-23-27-19-11-10-15(12-20(19)31-23)25-22(29)16-7-3-4-8-17(16)24/h2-12H,13H2,1H3,(H,25,29)(H,26,28)
• InChIKey: VGEHOQDGALZBQQ-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 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264043) is 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1.

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

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

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

2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide 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 2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).