N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide

C29H21N3O5S — CID 43966427

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide (PubChem CID 43966427) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
• PubChem CID: 43966427
• Molecular Formula: C29H21N3O5S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
• InChI: InChI=1S/C29H21N3O5S/c1-35-23-11-12-24(36-2)26-25(23)31-29(38-26)32(16-17-6-5-13-30-15-17)27(33)21-14-20-19-8-4-3-7-18(19)9-10-22(20)37-28(21)34/h3-15H,16H2,1-2H3
• InChIKey: HUDPYSJNTJEKOG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.82
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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide (CID 43966427) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide?

The InChIKey is HUDPYSJNTJEKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5S/c1-35-23-11-12-24(36-2)26-25(23)31-29(38-26)32(16-17-6-5-13-30-15-17)27(33)21-14-20-19-8-4-3-7-18(19)9-10-22(20)37-28(21)34/h3-15H,16H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43966427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).