5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

C23H22N2O5S — CID 55709407

IUPAC5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C23H22N2O5S/c1-13(14-11-18(27-2)21(29-4)19(12-14)28-3)24-22(26)16-9-10-17(30-16)23-25-15-7-5-6-8-20(15)31-23/h5-13H,1-4H3,(H,24,26)
InChIKeySUMBBQKWIPMBIU-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.07
Rot. Bonds7

About 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 55709407) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID55709407
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C23H22N2O5S/c1-13(14-11-18(27-2)21(29-4)19(12-14)28-3)24-22(26)16-9-10-17(30-16)23-25-15-7-5-6-8-20(15)31-23/h5-13H,1-4H3,(H,24,26)
InChIKeySUMBBQKWIPMBIU-UHFFFAOYSA-N
XLogP5.07
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262
5-bromo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
CID 55709298
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
CID 134014872
methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
CID 87017906

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (CID 55709407) is 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is COc1cc(C(C)NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc(OC)c1OC.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is SUMBBQKWIPMBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-13(14-11-18(27-2)21(29-4)19(12-14)28-3)24-22(26)16-9-10-17(30-16)23-25-15-7-5-6-8-20(15)31-23/h5-13H,1-4H3,(H,24,26).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 55709407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).