tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate

C18H20FNO2S — CID 147400992

IUPACtert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate
SMILESCC=C(c1cccc(F)c1)c1scnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H20FNO2S/c1-5-14(12-7-6-8-13(19)9-12)17-15(20-11-23-17)10-16(21)22-18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyDOSZZKUCCJCQCK-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate

tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate (PubChem CID 147400992) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate
PubChem CID147400992
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Nametert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate
SMILESCC=C(c1cccc(F)c1)c1scnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H20FNO2S/c1-5-14(12-7-6-8-13(19)9-12)17-15(20-11-23-17)10-16(21)22-18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyDOSZZKUCCJCQCK-UHFFFAOYSA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-Methyl-1,3-thiazol-5-yl)-phenylmethyl] 1-methylcyclopropane-1-carboxylate
CID 60201763
Ethyl 3-(2-fluorobenzyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinecarboxylate
CID 45244720
[(2-Fluorophenyl)-(4-methyl-1,3-thiazol-5-yl)methyl] acetate
CID 54137446
2-[5-(2-Fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 84147883
2-[5-(4-Fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 84147884
2-[5-(3-Fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 84147885
2-[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 84170646
2-[5-(3-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 84170647
methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate
CID 118559952
[2-(4-Fluorophenyl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl] formate
CID 174567811
2-[5-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 174610478
2-[5-(3-Fluoro-4-methylphenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 174625022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate (CID 147400992) is tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate is CC=C(c1cccc(F)c1)c1scnc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DOSZZKUCCJCQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-5-14(12-7-6-8-13(19)9-12)17-15(20-11-23-17)10-16(21)22-18(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate?
tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 333.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 147400992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).