[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate

C25H27FN2O5S — CID 16501401

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)ccc1OCCC(C)C
InChIInChI=1S/C25H27FN2O5S/c1-16(2)11-12-32-22-10-9-18(13-23(22)31-4)24(30)33-14-19-15-34-25(27-19)28(17(3)29)21-8-6-5-7-20(21)26/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyZCKOVZGAEKMFJV-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.76
Rot. Bonds10

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501401) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501401
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)ccc1OCCC(C)C
InChIInChI=1S/C25H27FN2O5S/c1-16(2)11-12-32-22-10-9-18(13-23(22)31-4)24(30)33-14-19-15-34-25(27-19)28(17(3)29)21-8-6-5-7-20(21)26/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyZCKOVZGAEKMFJV-UHFFFAOYSA-N
XLogP5.76
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501401) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)ccc1OCCC(C)C.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is ZCKOVZGAEKMFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-16(2)11-12-32-22-10-9-18(13-23(22)31-4)24(30)33-14-19-15-34-25(27-19)28(17(3)29)21-8-6-5-7-20(21)26/h5-10,13,15-16H,11-12,14H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 486.57 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).