1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

C25H23N5O2S — CID 58265777

About 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 58265777) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• PubChem CID: 58265777
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• SMILES: CO/N=C/c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(CC(C)=O)nc2CC3)cc1
• InChI: InChI=1S/C25H23N5O2S/c1-15-4-7-18(14-26-15)23-20-10-11-21-25(33-22(28-21)12-16(2)31)24(20)30(29-23)19-8-5-17(6-9-19)13-27-32-3/h4-9,13-14H,10-12H2,1-3H3/b27-13+
• InChIKey: UGAUGCXBQZIVSL-UVHMKAGCSA-N
• XLogP: 4.58
• TPSA: 82.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The IUPAC name of 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 58265777) is 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

What is the SMILES notation for 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The canonical SMILES for 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is CO/N=C/c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(CC(C)=O)nc2CC3)cc1.

What is the InChIKey of 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

The InChIKey is UGAUGCXBQZIVSL-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-4-7-18(14-26-15)23-20-10-11-21-25(33-22(28-21)12-16(2)31)24(20)30(29-23)19-8-5-17(6-9-19)13-27-32-3/h4-9,13-14H,10-12H2,1-3H3/b27-13+.

What are the key properties of 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?

1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one has a molecular weight of 457.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(E)-methoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is sourced from PubChem (CID 58265777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).