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

C23H19FN6O2S — CID 143550926

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

methyl N-[1-[2-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 143550926) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl N-[1-[2-fluoro-4-(methyliminomethyl)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-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 143550926
• Molecular Formula: C23H19FN6O2S
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.13
• IUPAC Name: methyl N-[1-[2-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: C/N=C/c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1
• InChI: InChI=1S/C23H19FN6O2S/c1-25-11-13-5-8-18(16(24)10-13)30-20-15(19(29-30)14-4-3-9-26-12-14)6-7-17-21(20)33-22(27-17)28-23(31)32-2/h3-5,8-12H,6-7H2,1-2H3,(H,27,28,31)/b25-11+
• InChIKey: UVTUMGTYBUZTBB-OPEKNORGSA-N
• XLogP: 4.52
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-fluoro-4-(methyliminomethyl)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-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 143550926) is methyl N-[1-[2-fluoro-4-(methyliminomethyl)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-fluoro-4-(methyliminomethyl)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-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is C/N=C/c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1.

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

The InChIKey is UVTUMGTYBUZTBB-OPEKNORGSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-25-11-13-5-8-18(16(24)10-13)30-20-15(19(29-30)14-4-3-9-26-12-14)6-7-17-21(20)33-22(27-17)28-23(31)32-2/h3-5,8-12H,6-7H2,1-2H3,(H,27,28,31)/b25-11+.

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

methyl N-[1-[2-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 462.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-fluoro-4-(methyliminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 143550926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).