methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C17H15ClN4O3S — CID 7353412

IUPACmethyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@@H]1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H15ClN4O3S/c1-8-13(16(23)25-3)14(9-4-5-11(24-2)10(18)6-9)22-15(20)12(7-19)26-17(22)21-8/h4-6,14H,20H2,1-3H3/t14-/m1/s1
InChIKeyWWZCBDVVIHWOSZ-CQSZACIVSA-N
MW390.85 g/mol
LogP2.91
Rot. Bonds3

About methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 7353412) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID7353412
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Namemethyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@@H]1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H15ClN4O3S/c1-8-13(16(23)25-3)14(9-4-5-11(24-2)10(18)6-9)22-15(20)12(7-19)26-17(22)21-8/h4-6,14H,20H2,1-3H3/t14-/m1/s1
InChIKeyWWZCBDVVIHWOSZ-CQSZACIVSA-N
XLogP2.91
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3163351
methyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2958196
methyl 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19622677
methyl (5S)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1228830
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
methyl 6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3487283
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
CID 10340859
methyl (2S,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059911
methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059909
ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3095871
methyl 2-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4216304

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 7353412) is methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@@H]1c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WWZCBDVVIHWOSZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-8-13(16(23)25-3)14(9-4-5-11(24-2)10(18)6-9)22-15(20)12(7-19)26-17(22)21-8/h4-6,14H,20H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 390.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 7353412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).