methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C12H10F3NO3S — CID 11066699

IUPACmethyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3S/c1-18-11(17)9-6-20-10(16-9)7-2-4-8(5-3-7)19-12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyIGWFOVKRMHLGMK-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 11066699) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID11066699
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Namemethyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3S/c1-18-11(17)9-6-20-10(16-9)7-2-4-8(5-3-7)19-12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyIGWFOVKRMHLGMK-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 11066699) is methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1.
What is the InChIKey of methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is IGWFOVKRMHLGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-18-11(17)9-6-20-10(16-9)7-2-4-8(5-3-7)19-12(13,14)15/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 305.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11066699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).