methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate

C12H10FNO2S — CID 78918624

IUPACmethyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H10FNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyGKBIDUBOCRZBCS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 78918624) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID78918624
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H10FNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyGKBIDUBOCRZBCS-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
N-(3-aminobutyl)-2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119497113
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69142445
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-ol
CID 130501430
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 78918624) is methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GKBIDUBOCRZBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78918624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).