methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate

C18H12F3N3O2S — CID 91941810

IUPACmethyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1C=Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O2S/c1-26-17(25)14-8-22-10-23-15(14)7-6-13-9-27-16(24-13)11-2-4-12(5-3-11)18(19,20)21/h2-10H,1H3
InChIKeyPNOFEQWAYJCFIW-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.58
Rot. Bonds4

About methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate

methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate (PubChem CID 91941810) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate
PubChem CID91941810
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Namemethyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1C=Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O2S/c1-26-17(25)14-8-22-10-23-15(14)7-6-13-9-27-16(24-13)11-2-4-12(5-3-11)18(19,20)21/h2-10H,1H3
InChIKeyPNOFEQWAYJCFIW-UHFFFAOYSA-N
XLogP4.58
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate (CID 91941810) is methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate is COC(=O)c1cncnc1C=Cc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate?
The InChIKey is PNOFEQWAYJCFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c1-26-17(25)14-8-22-10-23-15(14)7-6-13-9-27-16(24-13)11-2-4-12(5-3-11)18(19,20)21/h2-10H,1H3.
What are the key properties of methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate?
methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 91941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).