N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

C25H18N2O4S — CID 2214694

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C25H18N2O4S/c1-2-30-18-10-11-20-22(14-18)32-25(26-20)27-23(28)17-8-5-7-15(12-17)19-13-16-6-3-4-9-21(16)31-24(19)29/h3-14H,2H2,1H3,(H,26,27,28)
InChIKeyQLAXMEZKQIKSRX-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.72
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2214694) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID2214694
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIInChI=1S/C25H18N2O4S/c1-2-30-18-10-11-20-22(14-18)32-25(26-20)27-23(28)17-8-5-7-15(12-17)19-13-16-6-3-4-9-21(16)31-24(19)29/h3-14H,2H2,1H3,(H,26,27,28)
InChIKeyQLAXMEZKQIKSRX-UHFFFAOYSA-N
XLogP5.72
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide (CID 2214694) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is CCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is QLAXMEZKQIKSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-2-30-18-10-11-20-22(14-18)32-25(26-20)27-23(28)17-8-5-7-15(12-17)19-13-16-6-3-4-9-21(16)31-24(19)29/h3-14H,2H2,1H3,(H,26,27,28).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 442.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2214694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).