N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

C27H26ClN3O4S — CID 44924729

About N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (PubChem CID 44924729) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• PubChem CID: 44924729
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
• SMILES: COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12.Cl
• InChI: InChI=1S/C27H25N3O4S.ClH/c1-16-9-11-22(33-4)23-24(16)35-27(28-23)30(14-13-29(2)3)25(31)20-15-19-18-8-6-5-7-17(18)10-12-21(19)34-26(20)32;/h5-12,15H,13-14H2,1-4H3;1H
• InChIKey: ZDRJURMKUFDAML-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 75.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride (CID 44924729) is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride?

The InChIKey is ZDRJURMKUFDAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S.ClH/c1-16-9-11-22(33-4)23-24(16)35-27(28-23)30(14-13-29(2)3)25(31)20-15-19-18-8-6-5-7-17(18)10-12-21(19)34-26(20)32;/h5-12,15H,13-14H2,1-4H3;1H.

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

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride has a molecular weight of 524.04 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44924729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).