methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate

C16H17N3O4S — CID 53264941

IUPACmethyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2SC3=NCCCN3C2=O)cc1
InChIInChI=1S/C16H17N3O4S/c1-23-15(22)10-3-5-11(6-4-10)18-13(20)9-12-14(21)19-8-2-7-17-16(19)24-12/h3-6,12H,2,7-9H2,1H3,(H,18,20)
InChIKeyRUCPQOOGYUBDNN-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.51
Rot. Bonds4

About methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate (PubChem CID 53264941) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate
PubChem CID53264941
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2SC3=NCCCN3C2=O)cc1
InChIInChI=1S/C16H17N3O4S/c1-23-15(22)10-3-5-11(6-4-10)18-13(20)9-12-14(21)19-8-2-7-17-16(19)24-12/h3-6,12H,2,7-9H2,1H3,(H,18,20)
InChIKeyRUCPQOOGYUBDNN-UHFFFAOYSA-N
XLogP1.51
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 53264964
2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 53264892
N-(4-methoxyphenyl)-2-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide
CID 2951375
N-(3,5-dimethylphenyl)-2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 53264916
N-(2-methoxyphenyl)-2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 53264873
N-(4-fluorophenyl)-2-[(2R)-3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetamide
CID 28976953
methyl 4,5-dimethyl-2-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 53264928
N-methyl-2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 53264948
methyl 2-[[2-[(2R)-3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetyl]amino]thiophene-3-carboxylate
CID 52900547
2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53264943
N-(3-chloro-2-methylphenyl)-2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 53264908
2-hydroxy-5-[[2-[(2R)-3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetyl]amino]benzoic acid
CID 27404541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate (CID 53264941) is methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2SC3=NCCCN3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate?
The InChIKey is RUCPQOOGYUBDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-23-15(22)10-3-5-11(6-4-10)18-13(20)9-12-14(21)19-8-2-7-17-16(19)24-12/h3-6,12H,2,7-9H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate has a molecular weight of 347.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 53264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).