[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C21H21FN2O3S — CID 9062754

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c(C)n1C1CC1
InChIInChI=1S/C21H21FN2O3S/c1-13-9-19(14(2)24(13)17-5-6-17)21(25)27-10-16-12-28-20(23-16)11-26-18-7-3-15(22)4-8-18/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3
InChIKeySWJGPVIMVNLEQV-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.97
Rot. Bonds7

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9062754) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9062754
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c(C)n1C1CC1
InChIInChI=1S/C21H21FN2O3S/c1-13-9-19(14(2)24(13)17-5-6-17)21(25)27-10-16-12-28-20(23-16)11-26-18-7-3-15(22)4-8-18/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3
InChIKeySWJGPVIMVNLEQV-UHFFFAOYSA-N
XLogP4.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 46696939
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540691
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16567114
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672953
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46622737
(2-phenyl-1,3-oxazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 32925580

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 9062754) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c(C)n1C1CC1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is SWJGPVIMVNLEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-9-19(14(2)24(13)17-5-6-17)21(25)27-10-16-12-28-20(23-16)11-26-18-7-3-15(22)4-8-18/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9062754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).