N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C23H22ClN5O2S — CID 143211801

About N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 143211801) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 143211801
• Molecular Formula: C23H22ClN5O2S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC/C=C(\C=N\C)c1nn(-c2ccc(C=O)cc2Cl)c2c1CCc1nc(NC(C)=O)sc1-2
• InChI: InChI=1S/C23H22ClN5O2S/c1-4-5-15(11-25-3)20-16-7-8-18-22(32-23(27-18)26-13(2)31)21(16)29(28-20)19-9-6-14(12-30)10-17(19)24/h5-6,9-12H,4,7-8H2,1-3H3,(H,26,27,31)/b15-5+,25-11+
• InChIKey: VTWIQHUMYBALMO-ZXYIELBKSA-N
• XLogP: 5.01
• TPSA: 89.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 143211801) is N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC/C=C(\C=N\C)c1nn(-c2ccc(C=O)cc2Cl)c2c1CCc1nc(NC(C)=O)sc1-2.

What is the InChIKey of N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is VTWIQHUMYBALMO-ZXYIELBKSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-4-5-15(11-25-3)20-16-7-8-18-22(32-23(27-18)26-13(2)31)21(16)29(28-20)19-9-6-14(12-30)10-17(19)24/h5-6,9-12H,4,7-8H2,1-3H3,(H,26,27,31)/b15-5+,25-11+.

What are the key properties of N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 467.98 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-4-formylphenyl)-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 143211801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).