methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C25H23BrN6O3S — CID 59011336

About methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011336) has the molecular formula C25H23BrN6O3S and a molecular weight of 567.47 g/mol. Its IUPAC name is methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 59011336
• Molecular Formula: C25H23BrN6O3S
• Molecular Weight: 567.47 g/mol
• Exact Mass: 566.07
• IUPAC Name: methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: CCN(C)C(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(Br)c1
• InChI: InChI=1S/C25H23BrN6O3S/c1-4-31(2)23(33)14-7-10-19(17(26)12-14)32-21-16(20(30-32)15-6-5-11-27-13-15)8-9-18-22(21)36-24(28-18)29-25(34)35-3/h5-7,10-13H,4,8-9H2,1-3H3,(H,28,29,34)
• InChIKey: CZBJMQFEXSRIQE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011336) is methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is CCN(C)C(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(Br)c1.

What is the InChIKey of methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is CZBJMQFEXSRIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O3S/c1-4-31(2)23(33)14-7-10-19(17(26)12-14)32-21-16(20(30-32)15-6-5-11-27-13-15)8-9-18-22(21)36-24(28-18)29-25(34)35-3/h5-7,10-13H,4,8-9H2,1-3H3,(H,28,29,34).

What are the key properties of methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 567.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-bromo-4-[ethyl(methyl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).