(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H17N3O3S — CID 7274928

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C20H17N3O3S/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)19(25)26-12-16-11-18(24)22-9-10-27-20(22)21-16/h3-11H,12H2,1-2H3
InChIKeyIPEJQJZTBCPMRD-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.52
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7274928) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7274928
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C20H17N3O3S/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)19(25)26-12-16-11-18(24)22-9-10-27-20(22)21-16/h3-11H,12H2,1-2H3
InChIKeyIPEJQJZTBCPMRD-UHFFFAOYSA-N
XLogP3.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 46343411
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734276
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55380088
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661807

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7274928) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is IPEJQJZTBCPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)19(25)26-12-16-11-18(24)22-9-10-27-20(22)21-16/h3-11H,12H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 379.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7274928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).