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

C28H27N3O4S — CID 41348487

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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 41348487) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 41348487
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
• InChI: InChI=1S/C28H27N3O4S/c1-17-10-12-23(34-4)24-25(17)36-28(29-24)31(15-7-14-30(2)3)26(32)21-16-20-19-9-6-5-8-18(19)11-13-22(20)35-27(21)33/h5-6,8-13,16H,7,14-15H2,1-4H3
• InChIKey: WANTYBNEKSHQTI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 75.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.47
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-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 41348487) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

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

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

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

The InChIKey is WANTYBNEKSHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-17-10-12-23(34-4)24-25(17)36-28(29-24)31(15-7-14-30(2)3)26(32)21-16-20-19-9-6-5-8-18(19)11-13-22(20)35-27(21)33/h5-6,8-13,16H,7,14-15H2,1-4H3.

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

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 41348487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).