4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide

C18H16BrN3O2S — CID 55845271

About 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55845271) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
• PubChem CID: 55845271
• Molecular Formula: C18H16BrN3O2S
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.01
• IUPAC Name: 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
• SMILES: CC(=O)c1c[nH]c(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)c1
• InChI: InChI=1S/C18H16BrN3O2S/c1-10-5-12(3-4-15(10)19)6-14-9-21-18(25-14)22-17(24)16-7-13(8-20-16)11(2)23/h3-5,7-9,20H,6H2,1-2H3,(H,21,22,24)
• InChIKey: JLRKBAFULWLHKJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 55845271) is 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)Nc2ncc(Cc3ccc(Br)c(C)c3)s2)c1.

What is the InChIKey of 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?

The InChIKey is JLRKBAFULWLHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-10-5-12(3-4-15(10)19)6-14-9-21-18(25-14)22-17(24)16-7-13(8-20-16)11(2)23/h3-5,7-9,20H,6H2,1-2H3,(H,21,22,24).

What are the key properties of 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?

4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55845271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).