1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H15BrN4OS2 — CID 135823443

About 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823443) has the molecular formula C20H15BrN4OS2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 135823443
• Molecular Formula: C20H15BrN4OS2
• Molecular Weight: 471.41 g/mol
• Exact Mass: 469.99
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1C(c1cccc(Br)c1)SCC(=O)N2
• InChI: InChI=1S/C20H15BrN4OS2/c1-11-17-18(12-5-4-6-13(21)9-12)27-10-16(26)23-19(17)25(24-11)20-22-14-7-2-3-8-15(14)28-20/h2-9,18H,10H2,1H3,(H,23,26)
• InChIKey: CWWFVGBQNXVJGZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823443) is 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(c1cccc(Br)c1)SCC(=O)N2.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is CWWFVGBQNXVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS2/c1-11-17-18(12-5-4-6-13(21)9-12)27-10-16(26)23-19(17)25(24-11)20-22-14-7-2-3-8-15(14)28-20/h2-9,18H,10H2,1H3,(H,23,26).

What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 471.41 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).