(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

C20H16FNO3S — CID 78760384

IUPAC(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C20H16FNO3S/c21-16-8-6-14(7-9-16)18(23)10-11-19(24)25-13-17-12-22-20(26-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2
InChIKeyVMWONUJZXSVSDP-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.66
Rot. Bonds7

About (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 78760384) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID78760384
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C20H16FNO3S/c21-16-8-6-14(7-9-16)18(23)10-11-19(24)25-13-17-12-22-20(26-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2
InChIKeyVMWONUJZXSVSDP-UHFFFAOYSA-N
XLogP4.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967630
(2-phenyl-1,3-thiazol-5-yl)methyl 5-fluoropyridine-3-carboxylate
CID 154750246
(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760383
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(carbamoylamino)benzoate
CID 78765064
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760378
(2-phenyl-1,3-thiazol-5-yl)methyl cyclopentanecarboxylate
CID 78760120
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4787088
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4877188
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
CID 86826393
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
CID 78760953
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 8648962
[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280356

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 78760384) is (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(F)cc1)OCc1cnc(-c2ccccc2)s1.
What is the InChIKey of (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is VMWONUJZXSVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-16-8-6-14(7-9-16)18(23)10-11-19(24)25-13-17-12-22-20(26-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13H2.
What are the key properties of (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 369.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-5-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 78760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).