ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H15F3N4O3S2 — CID 126756704

IUPACethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)NSC(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O3S2/c1-2-25-14(24)9-6-20-11(13-19-3-4-26-13)22-7-8(5-10(9)22)12(23)21-27-15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23)
InChIKeyRDKRDBDXEVJXJK-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.33
Rot. Bonds5

About ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756704) has the molecular formula C15H15F3N4O3S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756704
Molecular FormulaC15H15F3N4O3S2
Molecular Weight420.44 g/mol
Exact Mass420.05
IUPAC Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)NSC(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O3S2/c1-2-25-14(24)9-6-20-11(13-19-3-4-26-13)22-7-8(5-10(9)22)12(23)21-27-15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23)
InChIKeyRDKRDBDXEVJXJK-UHFFFAOYSA-N
XLogP2.33
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756704) is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(C(=O)NSC(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is RDKRDBDXEVJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S2/c1-2-25-14(24)9-6-20-11(13-19-3-4-26-13)22-7-8(5-10(9)22)12(23)21-27-15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23).
What are the key properties of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).