N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

C27H25ClFN3O3S — CID 44926149

About N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (PubChem CID 44926149) has the molecular formula C27H25ClFN3O3S and a molecular weight of 526.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• PubChem CID: 44926149
• Molecular Formula: C27H25ClFN3O3S
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.13
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(F)cccc2s1.Cl
• InChI: InChI=1S/C27H24FN3O3S.ClH/c1-3-30(4-2)14-15-31(27-29-24-21(28)10-7-11-23(24)35-27)25(32)20-16-19-18-9-6-5-8-17(18)12-13-22(19)34-26(20)33;/h5-13,16H,3-4,14-15H2,1-2H3;1H
• InChIKey: BDUSASRLEAXNNL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	6.11
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-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (CID 44926149) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2c(F)cccc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The InChIKey is BDUSASRLEAXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S.ClH/c1-3-30(4-2)14-15-31(27-29-24-21(28)10-7-11-23(24)35-27)25(32)20-16-19-18-9-6-5-8-17(18)12-13-22(19)34-26(20)33;/h5-13,16H,3-4,14-15H2,1-2H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride has a molecular weight of 526.03 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44926149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).