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

C28H23FN4O3S2 — CID 136766599

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136766599) has the molecular formula C28H23FN4O3S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136766599
• Molecular Formula: C28H23FN4O3S2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.12
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H23FN4O3S2/c1-16-25-26(17-11-12-21(22(13-17)35-2)36-14-18-7-3-4-8-19(18)29)37-15-24(34)31-27(25)33(32-16)28-30-20-9-5-6-10-23(20)38-28/h3-13,26H,14-15H2,1-2H3,(H,31,34)/t26-/m1/s1
• InChIKey: HUIGQIZNRAXJFA-AREMUKBSSA-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 (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136766599) is (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1OCc1ccccc1F.

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

The InChIKey is HUIGQIZNRAXJFA-AREMUKBSSA-N. The full InChI is InChI=1S/C28H23FN4O3S2/c1-16-25-26(17-11-12-21(22(13-17)35-2)36-14-18-7-3-4-8-19(18)29)37-15-24(34)31-27(25)33(32-16)28-30-20-9-5-6-10-23(20)38-28/h3-13,26H,14-15H2,1-2H3,(H,31,34)/t26-/m1/s1.

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

(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-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 (4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136766599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).