N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide

C25H19ClFN3O4S — CID 174312470

About N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide

N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 174312470) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 174312470
• Molecular Formula: C25H19ClFN3O4S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: CNC(c1cc(F)ccc1Cl)c1c(NC(=O)c2nsc3ccccc23)cc2c(c1C=O)OCCO2
• InChI: InChI=1S/C25H19ClFN3O4S/c1-28-22(15-10-13(27)6-7-17(15)26)21-16(12-31)24-19(33-8-9-34-24)11-18(21)29-25(32)23-14-4-2-3-5-20(14)35-30-23/h2-7,10-12,22,28H,8-9H2,1H3,(H,29,32)
• InChIKey: XYUSCJGIVNHINO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide (CID 174312470) is N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide is CNC(c1cc(F)ccc1Cl)c1c(NC(=O)c2nsc3ccccc23)cc2c(c1C=O)OCCO2.

What is the InChIKey of N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is XYUSCJGIVNHINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/c1-28-22(15-10-13(27)6-7-17(15)26)21-16(12-31)24-19(33-8-9-34-24)11-18(21)29-25(32)23-14-4-2-3-5-20(14)35-30-23/h2-7,10-12,22,28H,8-9H2,1H3,(H,29,32).

What are the key properties of N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide?

N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 511.96 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 174312470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).