N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

C26H23ClFN3O3S — CID 44929835

About N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (PubChem CID 44929835) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• PubChem CID: 44929835
• Molecular Formula: C26H23ClFN3O3S
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccc(F)cc2s1.Cl
• InChI: InChI=1S/C26H22FN3O3S.ClH/c1-29(2)12-5-13-30(26-28-21-10-9-17(27)14-23(21)34-26)24(31)20-15-19-18-7-4-3-6-16(18)8-11-22(19)33-25(20)32;/h3-4,6-11,14-15H,5,12-13H2,1-2H3;1H
• InChIKey: FUWMRYOPLBKJRU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (CID 44929835) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccc(F)cc2s1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The InChIKey is FUWMRYOPLBKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S.ClH/c1-29(2)12-5-13-30(26-28-21-10-9-17(27)14-23(21)34-26)24(31)20-15-19-18-7-4-3-6-16(18)8-11-22(19)33-25(20)32;/h3-4,6-11,14-15H,5,12-13H2,1-2H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride has a molecular weight of 512.01 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44929835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).