N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

C28H26ClN3O5S — CID 44930713

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (PubChem CID 44930713) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• PubChem CID: 44930713
• Molecular Formula: C28H26ClN3O5S
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3.Cl
• InChI: InChI=1S/C28H25N3O5S.ClH/c1-30(2)10-5-11-31(28-29-21-15-23-24(16-25(21)37-28)35-13-12-34-23)26(32)20-14-19-18-7-4-3-6-17(18)8-9-22(19)36-27(20)33;/h3-4,6-9,14-16H,5,10-13H2,1-2H3;1H
• InChIKey: XKSPSKYPACJDME-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (CID 44930713) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3.Cl.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The InChIKey is XKSPSKYPACJDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S.ClH/c1-30(2)10-5-11-31(28-29-21-15-23-24(16-25(21)37-28)35-13-12-34-23)26(32)20-14-19-18-7-4-3-6-17(18)8-9-22(19)36-27(20)33;/h3-4,6-9,14-16H,5,10-13H2,1-2H3;1H.

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride has a molecular weight of 552.05 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44930713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).