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

C23H22N4O2S2 — CID 136807165

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

(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807165) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136807165
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccccc1OC(C)C)SCC(=O)N2
• InChI: InChI=1S/C23H22N4O2S2/c1-13(2)29-17-10-6-4-8-15(17)21-20-14(3)26-27(22(20)25-19(28)12-30-21)23-24-16-9-5-7-11-18(16)31-23/h4-11,13,21H,12H2,1-3H3,(H,25,28)/t21-/m1/s1
• InChIKey: IHKHMTSRMHDYHU-OAQYLSRUSA-N
• XLogP: 5.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807165) is (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccccc1OC(C)C)SCC(=O)N2.

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

The InChIKey is IHKHMTSRMHDYHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-13(2)29-17-10-6-4-8-15(17)21-20-14(3)26-27(22(20)25-19(28)12-30-21)23-24-16-9-5-7-11-18(16)31-23/h4-11,13,21H,12H2,1-3H3,(H,25,28)/t21-/m1/s1.

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

(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 450.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).