[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C18H12F3N3O3S2 — CID 32915358

IUPAC[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESO=C(OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)11-3-1-10(2-4-11)14-23-12(9-29-14)8-27-16(26)13-7-22-17-24(15(13)25)5-6-28-17/h1-4,7,9H,5-6,8H2
InChIKeyGQIRFRVGAAHNOC-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.85
Rot. Bonds4

About [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 32915358) has the molecular formula C18H12F3N3O3S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID32915358
Molecular FormulaC18H12F3N3O3S2
Molecular Weight439.44 g/mol
Exact Mass439.03
IUPAC Name[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESO=C(OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)11-3-1-10(2-4-11)14-23-12(9-29-14)8-27-16(26)13-7-22-17-24(15(13)25)5-6-28-17/h1-4,7,9H,5-6,8H2
InChIKeyGQIRFRVGAAHNOC-UHFFFAOYSA-N
XLogP3.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 32915358) is [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is O=C(OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cnc2n(c1=O)CCS2.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GQIRFRVGAAHNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S2/c19-18(20,21)11-3-1-10(2-4-11)14-23-12(9-29-14)8-27-16(26)13-7-22-17-24(15(13)25)5-6-28-17/h1-4,7,9H,5-6,8H2.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 32915358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).