(4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C28H23FN4O3S2 — CID 136766602

About (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136766602) has the molecular formula C28H23FN4O3S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136766602
• Molecular Formula: C28H23FN4O3S2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.12
• IUPAC Name: (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc(OCc4ccccc4F)cc3)sc2c1
• InChI: InChI=1S/C28H23FN4O3S2/c1-16-25-26(17-7-9-19(10-8-17)36-14-18-5-3-4-6-21(18)29)37-15-24(34)31-27(25)33(32-16)28-30-22-12-11-20(35-2)13-23(22)38-28/h3-13,26H,14-15H2,1-2H3,(H,31,34)/t26-/m0/s1
• InChIKey: WZGOMMFCOKVTID-SANMLTNESA-N
• XLogP: 6.29
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136766602) is (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc(OCc4ccccc4F)cc3)sc2c1.

What is the InChIKey of (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is WZGOMMFCOKVTID-SANMLTNESA-N. The full InChI is InChI=1S/C28H23FN4O3S2/c1-16-25-26(17-7-9-19(10-8-17)36-14-18-5-3-4-6-21(18)29)37-15-24(34)31-27(25)33(32-16)28-30-22-12-11-20(35-2)13-23(22)38-28/h3-13,26H,14-15H2,1-2H3,(H,31,34)/t26-/m0/s1.

What are the key properties of (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 546.65 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136766602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).