N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide

C29H27N3O5S — CID 43998781

About N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 43998781) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 43998781
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc2c1
• InChI: InChI=1S/C29H27N3O5S/c1-35-20-8-10-26-24(17-20)30-29(38-26)32(12-4-11-31-13-15-36-16-14-31)27(33)23-18-22-21-6-3-2-5-19(21)7-9-25(22)37-28(23)34/h2-3,5-10,17-18H,4,11-16H2,1H3
• InChIKey: DYXXNDZEJPDQPQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 85.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.93
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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide (CID 43998781) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc2c1.

What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is DYXXNDZEJPDQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-35-20-8-10-26-24(17-20)30-29(38-26)32(12-4-11-31-13-15-36-16-14-31)27(33)23-18-22-21-6-3-2-5-19(21)7-9-25(22)37-28(23)34/h2-3,5-10,17-18H,4,11-16H2,1H3.

What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide?

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43998781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).