N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide

C25H19N3OS — CID 137006687

About N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006687) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 137006687
• Molecular Formula: C25H19N3OS
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1[nH]cc(-c2ccccc2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H19N3OS/c1-16-9-5-6-12-18(16)24(29)28-23-22(19(15-26-23)17-10-3-2-4-11-17)25-27-20-13-7-8-14-21(20)30-25/h2-15,26H,1H3,(H,28,29)
• InChIKey: USFWDPUAOUEKKK-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 137006687) is N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1[nH]cc(-c2ccccc2)c1-c1nc2ccccc2s1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The InChIKey is USFWDPUAOUEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-16-9-5-6-12-18(16)24(29)28-23-22(19(15-26-23)17-10-3-2-4-11-17)25-27-20-13-7-8-14-21(20)30-25/h2-15,26H,1H3,(H,28,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 409.51 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).