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

C27H27N5O3S — CID 123212687

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

1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 123212687) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]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-[(Z)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• PubChem CID: 123212687
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
• SMILES: COCCO/N=C\c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(CC(C)=O)nc2CC3)cc1
• InChI: InChI=1S/C27H27N5O3S/c1-17-4-7-20(16-28-17)25-22-10-11-23-27(36-24(30-23)14-18(2)33)26(22)32(31-25)21-8-5-19(6-9-21)15-29-35-13-12-34-3/h4-9,15-16H,10-14H2,1-3H3/b29-15-
• InChIKey: OMRYNHUCAXHKQS-FDVSRXAVSA-N
• XLogP: 4.59
• TPSA: 91.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-2-methoxyethoxyiminomethyl]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-[(Z)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 123212687) is 1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]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-[(Z)-2-methoxyethoxyiminomethyl]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-[(Z)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is COCCO/N=C\c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(CC(C)=O)nc2CC3)cc1.

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

The InChIKey is OMRYNHUCAXHKQS-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-17-4-7-20(16-28-17)25-22-10-11-23-27(36-24(30-23)14-18(2)33)26(22)32(31-25)21-8-5-19(6-9-21)15-29-35-13-12-34-3/h4-9,15-16H,10-14H2,1-3H3/b29-15-.

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

1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]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 501.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(Z)-2-methoxyethoxyiminomethyl]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 123212687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).