[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate

C22H19FN2O4S — CID 46638868

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2COc3ccccc3C2)cs1)c1ccccc1F
InChIInChI=1S/C22H19FN2O4S/c1-14(26)25(19-8-4-3-7-18(19)23)22-24-17(13-30-22)12-29-21(27)16-10-15-6-2-5-9-20(15)28-11-16/h2-9,13,16H,10-12H2,1H3
InChIKeySDJDYVQYQMRADB-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.26
Rot. Bonds5

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46638868) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46638868
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2COc3ccccc3C2)cs1)c1ccccc1F
InChIInChI=1S/C22H19FN2O4S/c1-14(26)25(19-8-4-3-7-18(19)23)22-24-17(13-30-22)12-29-21(27)16-10-15-6-2-5-9-20(15)28-11-16/h2-9,13,16H,10-12H2,1H3
InChIKeySDJDYVQYQMRADB-UHFFFAOYSA-N
XLogP4.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate (CID 46638868) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate is CC(=O)N(c1nc(COC(=O)C2COc3ccccc3C2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is SDJDYVQYQMRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-14(26)25(19-8-4-3-7-18(19)23)22-24-17(13-30-22)12-29-21(27)16-10-15-6-2-5-9-20(15)28-11-16/h2-9,13,16H,10-12H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46638868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).