N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C27H29FN6O3S — CID 143211833

About N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 143211833) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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-fluoro-4-(morpholine-4-carbonyl)phenyl]-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 143211833
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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)N3CCOCC3)cc2F)c2c1CCc1nc(NC(C)=O)sc1-2
• InChI: InChI=1S/C27H29FN6O3S/c1-4-5-18(15-29-3)23-19-7-8-21-25(38-27(31-21)30-16(2)35)24(19)34(32-23)22-9-6-17(14-20(22)28)26(36)33-10-12-37-13-11-33/h5-6,9,14-15H,4,7-8,10-13H2,1-3H3,(H,30,31,35)/b18-5+,29-15+
• InChIKey: BHAUYTNNLULOCU-JDGSDCCJSA-N
• XLogP: 4.16
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.16
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 N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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-fluoro-4-(morpholine-4-carbonyl)phenyl]-3-[(E)-1-methyliminopent-2-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 143211833) is N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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-fluoro-4-(morpholine-4-carbonyl)phenyl]-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-fluoro-4-(morpholine-4-carbonyl)phenyl]-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)N3CCOCC3)cc2F)c2c1CCc1nc(NC(C)=O)sc1-2.

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

The InChIKey is BHAUYTNNLULOCU-JDGSDCCJSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-4-5-18(15-29-3)23-19-7-8-21-25(38-27(31-21)30-16(2)35)24(19)34(32-23)22-9-6-17(14-20(22)28)26(36)33-10-12-37-13-11-33/h5-6,9,14-15H,4,7-8,10-13H2,1-3H3,(H,30,31,35)/b18-5+,29-15+.

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

N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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 536.63 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-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 143211833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).