1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

C21H16FNO3S — CID 154874473

IUPAC1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCc1ccc(F)c(C(C)OC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16FNO3S/c1-12-7-8-15(22)14(11-12)13(2)25-21(24)18-10-9-17(26-18)20-23-16-5-3-4-6-19(16)27-20/h3-11,13H,1-2H3
InChIKeyOWFXHVUETPJATN-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.92
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (PubChem CID 154874473) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
PubChem CID154874473
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCc1ccc(F)c(C(C)OC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16FNO3S/c1-12-7-8-15(22)14(11-12)13(2)25-21(24)18-10-9-17(26-18)20-23-16-5-3-4-6-19(16)27-20/h3-11,13H,1-2H3
InChIKeyOWFXHVUETPJATN-UHFFFAOYSA-N
XLogP5.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 8988220
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743912
[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743974
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
5-(1,3-benzothiazol-2-yl)-N-(4-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9077612
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
N-(3-acetamido-4-fluorophenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 55531872
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
CID 87017906
5-(1,3-benzothiazol-2-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
CID 55709407
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methoxy-5-methylbenzamide
CID 55490227

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (CID 154874473) is 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is Cc1ccc(F)c(C(C)OC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The InChIKey is OWFXHVUETPJATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-12-7-8-15(22)14(11-12)13(2)25-21(24)18-10-9-17(26-18)20-23-16-5-3-4-6-19(16)27-20/h3-11,13H,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is sourced from PubChem (CID 154874473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).