N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

C19H18ClN3O2S — CID 2388119

About N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 2388119) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 2388119
• Molecular Formula: C19H18ClN3O2S
• Molecular Weight: 387.89 g/mol
• Exact Mass: 387.08
• IUPAC Name: N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C19H18ClN3O2S/c1-11(2)16(22-17(24)12-6-4-3-5-7-12)18(25)23-19-21-14-9-8-13(20)10-15(14)26-19/h3-11,16H,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
• InChIKey: XWOPOTWZURDBTE-INIZCTEOSA-N
• XLogP: 4.34
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.89
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 2388119) is N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is XWOPOTWZURDBTE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11(2)16(22-17(24)12-6-4-3-5-7-12)18(25)23-19-21-14-9-8-13(20)10-15(14)26-19/h3-11,16H,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1.

What are the key properties of N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?

N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 387.89 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2388119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).