ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H17BrN2O3S — CID 5156973

IUPACethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#CCOc1ccc(C2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1Br
InChIInChI=1S/C19H17BrN2O3S/c1-4-9-25-15-7-6-13(11-14(15)20)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h1,6-8,10-11,17H,5,9H2,2-3H3
InChIKeyOZZUYLUUAKCTTL-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.23
Rot. Bonds5

About ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5156973) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5156973
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Nameethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#CCOc1ccc(C2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1Br
InChIInChI=1S/C19H17BrN2O3S/c1-4-9-25-15-7-6-13(11-14(15)20)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h1,6-8,10-11,17H,5,9H2,2-3H3
InChIKeyOZZUYLUUAKCTTL-UHFFFAOYSA-N
XLogP4.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126379839
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384998
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3941721
ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126383927
ethyl (5S)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549622
ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5184042
ethyl (5R)-5-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380038
ethyl (5R)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381528
ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381527
ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126375460

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5156973) is ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(C2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1Br.
What is the InChIKey of ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OZZUYLUUAKCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-4-9-25-15-7-6-13(11-14(15)20)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h1,6-8,10-11,17H,5,9H2,2-3H3.
What are the key properties of ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5156973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).