[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C21H23FN2O3S — CID 11932747

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cs1)c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-13(25)24(19-5-3-2-4-18(19)22)21-23-17(12-28-21)11-27-20(26)10-16-9-14-6-7-15(16)8-14/h2-5,12,14-16H,6-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyXACSKMJSHDDSAQ-ARFHVFGLSA-N
MW402.49 g/mol
LogP4.84
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932747) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932747
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(=O)N(c1nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cs1)c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-13(25)24(19-5-3-2-4-18(19)22)21-23-17(12-28-21)11-27-20(26)10-16-9-14-6-7-15(16)8-14/h2-5,12,14-16H,6-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyXACSKMJSHDDSAQ-ARFHVFGLSA-N
XLogP4.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932747) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CC(=O)N(c1nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is XACSKMJSHDDSAQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-13(25)24(19-5-3-2-4-18(19)22)21-23-17(12-28-21)11-27-20(26)10-16-9-14-6-7-15(16)8-14/h2-5,12,14-16H,6-11H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 402.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).