ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C17H16Br2N2O3S — CID 3434033

IUPACethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2C1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C17H16Br2N2O3S/c1-4-24-16(22)13-9(2)20-17-21(5-6-25-17)14(13)11-7-10(18)8-12(19)15(11)23-3/h5-8,14H,4H2,1-3H3
InChIKeyVBLLLSPVLIBUAY-UHFFFAOYSA-N
MW488.20 g/mol
LogP4.99
Rot. Bonds4

About ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3434033) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3434033
Molecular FormulaC17H16Br2N2O3S
Molecular Weight488.20 g/mol
Exact Mass485.92
IUPAC Nameethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2C1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C17H16Br2N2O3S/c1-4-24-16(22)13-9(2)20-17-21(5-6-25-17)14(13)11-7-10(18)8-12(19)15(11)23-3/h5-8,14H,4H2,1-3H3
InChIKeyVBLLLSPVLIBUAY-UHFFFAOYSA-N
XLogP4.99
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126383927
ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126375460
ethyl (5S)-5-(2-chloro-4,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126382977
ethyl (5R)-5-(4-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384127
ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381103
ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393188
ethyl 5-[4-(diethylamino)-2-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5215810
ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126379839
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126385124
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3434033) is ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1cc(Br)cc(Br)c1OC.
What is the InChIKey of ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VBLLLSPVLIBUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-4-24-16(22)13-9(2)20-17-21(5-6-25-17)14(13)11-7-10(18)8-12(19)15(11)23-3/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 488.20 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3434033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).