methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C16H14N4O2S — CID 3163351

IUPACmethyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-9-12(15(21)22-2)13(10-6-4-3-5-7-10)20-14(18)11(8-17)23-16(20)19-9/h3-7,13H,18H2,1-2H3
InChIKeyZXYPNRZATKWCHQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3163351) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3163351
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Namemethyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-9-12(15(21)22-2)13(10-6-4-3-5-7-10)20-14(18)11(8-17)23-16(20)19-9/h3-7,13H,18H2,1-2H3
InChIKeyZXYPNRZATKWCHQ-UHFFFAOYSA-N
XLogP2.24
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 14415463
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
methyl 2-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4216304
(3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride
CID 45125550
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3163351) is methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccccc1.
What is the InChIKey of methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZXYPNRZATKWCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9-12(15(21)22-2)13(10-6-4-3-5-7-10)20-14(18)11(8-17)23-16(20)19-9/h3-7,13H,18H2,1-2H3.
What are the key properties of methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3163351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).