N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide

C24H23ClN6O3S — CID 143211770

About N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide

N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide (PubChem CID 143211770) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide
• PubChem CID: 143211770
• Molecular Formula: C24H23ClN6O3S
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide
• SMILES: C=N/C=C(\C=C/C)c1nn(-c2ccc(NC(=O)CO)cc2Cl)c2c1CCc1nc(NC(C)=O)sc1-2
• InChI: InChI=1S/C24H23ClN6O3S/c1-4-5-14(11-26-3)21-16-7-8-18-23(35-24(29-18)27-13(2)33)22(16)31(30-21)19-9-6-15(10-17(19)25)28-20(34)12-32/h4-6,9-11,32H,3,7-8,12H2,1-2H3,(H,28,34)(H,27,29,33)/b5-4-,14-11+
• InChIKey: NWCCXKDMNTYYBJ-UZWKOAOVSA-N
• XLogP: 4.25
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide?

The IUPAC name of N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide (CID 143211770) is N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide?

The canonical SMILES for N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide is C=N/C=C(\C=C/C)c1nn(-c2ccc(NC(=O)CO)cc2Cl)c2c1CCc1nc(NC(C)=O)sc1-2.

What is the InChIKey of N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide?

The InChIKey is NWCCXKDMNTYYBJ-UZWKOAOVSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-4-5-14(11-26-3)21-16-7-8-18-23(35-24(29-18)27-13(2)33)22(16)31(30-21)19-9-6-15(10-17(19)25)28-20(34)12-32/h4-6,9-11,32H,3,7-8,12H2,1-2H3,(H,28,34)(H,27,29,33)/b5-4-,14-11+.

What are the key properties of N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide?

N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide has a molecular weight of 511.01 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-acetamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chlorophenyl]-2-hydroxyacetamide is sourced from PubChem (CID 143211770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).