N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

C22H20N2O4S — CID 55485370

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-26-17-9-7-14(11-19(17)27-2)12-21(25)23-13-15-8-10-18(28-15)22-24-16-5-3-4-6-20(16)29-22/h3-11H,12-13H2,1-2H3,(H,23,25)
InChIKeyLGEKTNQQDJKZNQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.43
Rot. Bonds7

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 55485370) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID55485370
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-26-17-9-7-14(11-19(17)27-2)12-21(25)23-13-15-8-10-18(28-15)22-24-16-5-3-4-6-20(16)29-22/h3-11H,12-13H2,1-2H3,(H,23,25)
InChIKeyLGEKTNQQDJKZNQ-UHFFFAOYSA-N
XLogP4.43
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 55485370) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1OC.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LGEKTNQQDJKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-26-17-9-7-14(11-19(17)27-2)12-21(25)23-13-15-8-10-18(28-15)22-24-16-5-3-4-6-20(16)29-22/h3-11H,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 408.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 55485370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).