N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

C23H16N2O3S — CID 9206111

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESO=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H16N2O3S/c26-21(13-19-14-7-1-2-8-15(14)23(27)28-19)24-17-10-4-3-9-16(17)22-25-18-11-5-6-12-20(18)29-22/h1-12,19H,13H2,(H,24,26)/t19-/m0/s1
InChIKeyRPFYBUOGIRFDTI-IBGZPJMESA-N
MW400.46 g/mol
LogP5.20
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (PubChem CID 9206111) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
PubChem CID9206111
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESO=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H16N2O3S/c26-21(13-19-14-7-1-2-8-15(14)23(27)28-19)24-17-10-4-3-9-16(17)22-25-18-11-5-6-12-20(18)29-22/h1-12,19H,13H2,(H,24,26)/t19-/m0/s1
InChIKeyRPFYBUOGIRFDTI-IBGZPJMESA-N
XLogP5.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (CID 9206111) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The InChIKey is RPFYBUOGIRFDTI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16N2O3S/c26-21(13-19-14-7-1-2-8-15(14)23(27)28-19)24-17-10-4-3-9-16(17)22-25-18-11-5-6-12-20(18)29-22/h1-12,19H,13H2,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is sourced from PubChem (CID 9206111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).