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

C29H21N3O3S — CID 41055393

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

N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide (PubChem CID 41055393) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
• PubChem CID: 41055393
• Molecular Formula: C29H21N3O3S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide
• SMILES: CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
• InChI: InChI=1S/C29H21N3O3S/c1-2-18-9-7-12-25-26(18)31-29(36-25)32(17-20-10-5-6-15-30-20)27(33)23-16-22-21-11-4-3-8-19(21)13-14-24(22)35-28(23)34/h3-16H,2,17H2,1H3
• InChIKey: GVGMTQJZYCNRBQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide?

The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide (CID 41055393) is N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide.

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

The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12.

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

The InChIKey is GVGMTQJZYCNRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S/c1-2-18-9-7-12-25-26(18)31-29(36-25)32(17-20-10-5-6-15-30-20)27(33)23-16-22-21-11-4-3-8-19(21)13-14-24(22)35-28(23)34/h3-16H,2,17H2,1H3.

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

N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-2-ylmethyl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 41055393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).