N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

C23H16N2O2S — CID 1254657

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C23H16N2O2S/c26-22(20-13-17-5-1-3-7-19(17)27-20)24-14-15-9-11-16(12-10-15)23-25-18-6-2-4-8-21(18)28-23/h1-13H,14H2,(H,24,26)
InChIKeyJNFWXELAFXFWRH-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.64
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 1254657) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID1254657
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C23H16N2O2S/c26-22(20-13-17-5-1-3-7-19(17)27-20)24-14-15-9-11-16(12-10-15)23-25-18-6-2-4-8-21(18)28-23/h1-13H,14H2,(H,24,26)
InChIKeyJNFWXELAFXFWRH-UHFFFAOYSA-N
XLogP5.64
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 1254657) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is JNFWXELAFXFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S/c26-22(20-13-17-5-1-3-7-19(17)27-20)24-14-15-9-11-16(12-10-15)23-25-18-6-2-4-8-21(18)28-23/h1-13H,14H2,(H,24,26).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1254657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).