N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide

C22H18F2N2O4S — CID 19446714

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)cc1
InChIInChI=1S/C22H18F2N2O4S/c1-2-13-3-5-14(6-4-13)28-12-16-8-10-18(29-16)20(27)26-22-25-17-9-7-15(30-21(23)24)11-19(17)31-22/h3-11,21H,2,12H2,1H3,(H,25,26,27)
InChIKeyAVLJPFAQNDUQKG-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.88
Rot. Bonds8

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19446714) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
PubChem CID19446714
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)cc1
InChIInChI=1S/C22H18F2N2O4S/c1-2-13-3-5-14(6-4-13)28-12-16-8-10-18(29-16)20(27)26-22-25-17-9-7-15(30-21(23)24)11-19(17)31-22/h3-11,21H,2,12H2,1H3,(H,25,26,27)
InChIKeyAVLJPFAQNDUQKG-UHFFFAOYSA-N
XLogP5.88
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 19452541
5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 19455335
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19412762
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461491
5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 4775452
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461707
5-[(2,4-dichlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 19456959
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 35523457
N-(6-bromo-1,3-benzothiazol-2-yl)-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 34852399
N-(6-methyl-1,3-benzothiazol-2-yl)-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415531
5-[(4-tert-butylphenoxy)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 19452519
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (CID 19446714) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is CCc1ccc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)cc1.
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is AVLJPFAQNDUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-2-13-3-5-14(6-4-13)28-12-16-8-10-18(29-16)20(27)26-22-25-17-9-7-15(30-21(23)24)11-19(17)31-22/h3-11,21H,2,12H2,1H3,(H,25,26,27).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).