N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide

C23H18F2N4O3S2 — CID 16814085

About N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide

N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (PubChem CID 16814085) has the molecular formula C23H18F2N4O3S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
• PubChem CID: 16814085
• Molecular Formula: C23H18F2N4O3S2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.08
• IUPAC Name: N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
• SMILES: O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C23H18F2N4O3S2/c24-17-11-19(25)21-20(12-17)33-23(26-21)28-27-22(30)15-5-7-18(8-6-15)34(31,32)29-10-9-14-3-1-2-4-16(14)13-29/h1-8,11-12H,9-10,13H2,(H,26,28)(H,27,30)
• InChIKey: DTAIMTCHWMJYOB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?

The IUPAC name of N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (CID 16814085) is N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.

What is the SMILES notation for N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?

The canonical SMILES for N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.

What is the InChIKey of N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?

The InChIKey is DTAIMTCHWMJYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S2/c24-17-11-19(25)21-20(12-17)33-23(26-21)28-27-22(30)15-5-7-18(8-6-15)34(31,32)29-10-9-14-3-1-2-4-16(14)13-29/h1-8,11-12H,9-10,13H2,(H,26,28)(H,27,30).

What are the key properties of N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?

N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide has a molecular weight of 500.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is sourced from PubChem (CID 16814085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).