N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

C21H22BrN3O2S — CID 46289504

About N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289504) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 46289504
• Molecular Formula: C21H22BrN3O2S
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.06
• IUPAC Name: N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(Br)cc3C)cc2s1
• InChI: InChI=1S/C21H22BrN3O2S/c1-3-4-19(26)25-21-24-17-8-5-14(12-18(17)28-21)6-10-20(27)23-16-9-7-15(22)11-13(16)2/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: IEENGZJYUUSHBD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289504) is N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(Br)cc3C)cc2s1.

What is the InChIKey of N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is IEENGZJYUUSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-3-4-19(26)25-21-24-17-8-5-14(12-18(17)28-21)6-10-20(27)23-16-9-7-15(22)11-13(16)2/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,23,27)(H,24,25,26).

What are the key properties of N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 460.40 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).