[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate

C20H15FN2O2S2 — CID 8907506

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15FN2O2S2/c21-14-7-5-13(6-8-14)20-22-15(12-26-20)11-25-19(24)10-9-18-23-16-3-1-2-4-17(16)27-18/h1-8,12H,9-11H2
InChIKeyFTAHUZYSTFOUJH-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.23
Rot. Bonds6

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 8907506) has the molecular formula C20H15FN2O2S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID8907506
Molecular FormulaC20H15FN2O2S2
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15FN2O2S2/c21-14-7-5-13(6-8-14)20-22-15(12-26-20)11-25-19(24)10-9-18-23-16-3-1-2-4-17(16)27-18/h1-8,12H,9-11H2
InChIKeyFTAHUZYSTFOUJH-UHFFFAOYSA-N
XLogP5.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(1H-indol-3-yl)acetate
CID 8892468
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenoxy)acetate
CID 23962440
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 46613933
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7904987
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 8907506) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is FTAHUZYSTFOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S2/c21-14-7-5-13(6-8-14)20-22-15(12-26-20)11-25-19(24)10-9-18-23-16-3-1-2-4-17(16)27-18/h1-8,12H,9-11H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 398.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 8907506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).