methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate

C20H19FN2O2S — CID 1111719

IUPACmethyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2S/c1-3-4-17-18(13-5-9-15(21)10-6-13)23-20(26-17)22-16-11-7-14(8-12-16)19(24)25-2/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyJFTBYFGJFGNOQB-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.43
Rot. Bonds6

About methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate

methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 1111719) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
PubChem CID1111719
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Namemethyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate
SMILESCCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2S/c1-3-4-17-18(13-5-9-15(21)10-6-13)23-20(26-17)22-16-11-7-14(8-12-16)19(24)25-2/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyJFTBYFGJFGNOQB-UHFFFAOYSA-N
XLogP5.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 126206369
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1136032
N-[4-(4-chlorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 126200117
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 126204500
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 1347127
4-methyl-N-[4-(4-methylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 1338053
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
methyl 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 1111716
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate (CID 1111719) is methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate is CCCc1sc(Nc2ccc(C(=O)OC)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is JFTBYFGJFGNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-3-4-17-18(13-5-9-15(21)10-6-13)23-20(26-17)22-16-11-7-14(8-12-16)19(24)25-2/h5-12H,3-4H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate?
methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 1111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).