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

C18H16FN3O3S — CID 7554047

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cccn2C)cs1)c1ccccc1F
InChIInChI=1S/C18H16FN3O3S/c1-12(23)22(15-7-4-3-6-14(15)19)18-20-13(11-26-18)10-25-17(24)16-8-5-9-21(16)2/h3-9,11H,10H2,1-2H3
InChIKeyJHQMOJKUGMAPFD-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.66
Rot. Bonds5

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

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 7554047) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID7554047
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cccn2C)cs1)c1ccccc1F
InChIInChI=1S/C18H16FN3O3S/c1-12(23)22(15-7-4-3-6-14(15)19)18-20-13(11-26-18)10-25-17(24)16-8-5-9-21(16)2/h3-9,11H,10H2,1-2H3
InChIKeyJHQMOJKUGMAPFD-UHFFFAOYSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.66
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 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate (CID 7554047) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2cccn2C)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is JHQMOJKUGMAPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-12(23)22(15-7-4-3-6-14(15)19)18-20-13(11-26-18)10-25-17(24)16-8-5-9-21(16)2/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.66, 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 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).