2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide

C21H16BrN3O3S — CID 137076775

About 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide

2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 137076775) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 137076775
• Molecular Formula: C21H16BrN3O3S
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.01
• IUPAC Name: 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O
• InChI: InChI=1S/C21H16BrN3O3S/c1-12-4-2-3-5-16(12)24-19(26)11-25-20(27)18(29-21(25)28)8-13-10-23-17-7-6-14(22)9-15(13)17/h2-10,27H,11H2,1H3,(H,24,26)
• InChIKey: KOBIAHIMVCXPHI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide (CID 137076775) is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O.

What is the InChIKey of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is KOBIAHIMVCXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c1-12-4-2-3-5-16(12)24-19(26)11-25-20(27)18(29-21(25)28)8-13-10-23-17-7-6-14(22)9-15(13)17/h2-10,27H,11H2,1H3,(H,24,26).

What are the key properties of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide?

2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 470.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 137076775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).