[3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone

C27H30BrN7OS — CID 143550954

About [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone

[3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 143550954) has the molecular formula C27H30BrN7OS and a molecular weight of 580.56 g/mol. Its IUPAC name is [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
• PubChem CID: 143550954
• Molecular Formula: C27H30BrN7OS
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.14
• IUPAC Name: [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
• SMILES: C=N/C=C(\C=C/C)c1nn(-c2ccc(C(=O)N3CCCNCC3)cc2Br)c2c1CCc1nc(NC)sc1-2
• InChI: InChI=1S/C27H30BrN7OS/c1-4-6-18(16-29-2)23-19-8-9-21-25(37-27(30-3)32-21)24(19)35(33-23)22-10-7-17(15-20(22)28)26(36)34-13-5-11-31-12-14-34/h4,6-7,10,15-16,31H,2,5,8-9,11-14H2,1,3H3,(H,30,32)/b6-4-,18-16+
• InChIKey: FPIAUDQWOAGOJB-RQFQTRNDSA-N
• XLogP: 4.95
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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 [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?

The IUPAC name of [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 143550954) is [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

What is the SMILES notation for [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?

The canonical SMILES for [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone is C=N/C=C(\C=C/C)c1nn(-c2ccc(C(=O)N3CCCNCC3)cc2Br)c2c1CCc1nc(NC)sc1-2.

What is the InChIKey of [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?

The InChIKey is FPIAUDQWOAGOJB-RQFQTRNDSA-N. The full InChI is InChI=1S/C27H30BrN7OS/c1-4-6-18(16-29-2)23-19-8-9-21-25(37-27(30-3)32-21)24(19)35(33-23)22-10-7-17(15-20(22)28)26(36)34-13-5-11-31-12-14-34/h4,6-7,10,15-16,31H,2,5,8-9,11-14H2,1,3H3,(H,30,32)/b6-4-,18-16+.

What are the key properties of [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?

[3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 580.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-4-[7-(methylamino)-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 143550954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).