methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide

C15H16BrClN2O2S — CID 53444577

IUPACmethyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide
SMILESBr.COC(=O)C1=C(C)N=C2SCCN2C1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2S.BrH/c1-9-12(14(19)20-2)13(10-3-5-11(16)6-4-10)18-7-8-21-15(18)17-9;/h3-6,13H,7-8H2,1-2H3;1H
InChIKeyOKFBVBJWMJNIFD-UHFFFAOYSA-N
MW403.73 g/mol
LogP3.82
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide

methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide (PubChem CID 53444577) has the molecular formula C15H16BrClN2O2S and a molecular weight of 403.73 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide
PubChem CID53444577
Molecular FormulaC15H16BrClN2O2S
Molecular Weight403.73 g/mol
Exact Mass401.98
IUPAC Namemethyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide
SMILESBr.COC(=O)C1=C(C)N=C2SCCN2C1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2S.BrH/c1-9-12(14(19)20-2)13(10-3-5-11(16)6-4-10)18-7-8-21-15(18)17-9;/h3-6,13H,7-8H2,1-2H3;1H
InChIKeyOKFBVBJWMJNIFD-UHFFFAOYSA-N
XLogP3.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide?
The IUPAC name of methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide (CID 53444577) is methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide?
The canonical SMILES for methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide is Br.COC(=O)C1=C(C)N=C2SCCN2C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide?
The InChIKey is OKFBVBJWMJNIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S.BrH/c1-9-12(14(19)20-2)13(10-3-5-11(16)6-4-10)18-7-8-21-15(18)17-9;/h3-6,13H,7-8H2,1-2H3;1H.
What are the key properties of methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide?
methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide has a molecular weight of 403.73 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide is sourced from PubChem (CID 53444577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).