N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide

C23H16N2O3S — CID 1242890

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H16N2O3S/c1-27-19-11-10-15(23-25-16-7-3-5-9-21(16)29-23)12-17(19)24-22(26)20-13-14-6-2-4-8-18(14)28-20/h2-13H,1H3,(H,24,26)
InChIKeyJHBBWOFRPJBHQS-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.97
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 1242890) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide
PubChem CID1242890
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H16N2O3S/c1-27-19-11-10-15(23-25-16-7-3-5-9-21(16)29-23)12-17(19)24-22(26)20-13-14-6-2-4-8-18(14)28-20/h2-13H,1H3,(H,24,26)
InChIKeyJHBBWOFRPJBHQS-UHFFFAOYSA-N
XLogP5.97
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide (CID 1242890) is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is JHBBWOFRPJBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-27-19-11-10-15(23-25-16-7-3-5-9-21(16)29-23)12-17(19)24-22(26)20-13-14-6-2-4-8-18(14)28-20/h2-13H,1H3,(H,24,26).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1242890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).