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

C22H18N4O4S — CID 50841796

IUPACmethyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4cccc(C)c4)nsc3c2=O)cc1
InChIInChI=1S/C22H18N4O4S/c1-13-4-3-5-15(10-13)18-19-20(31-25-18)21(28)26(12-23-19)11-17(27)24-16-8-6-14(7-9-16)22(29)30-2/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyHCHCKCZADJRQBZ-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.25
Rot. Bonds5

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

methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 50841796) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID50841796
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Namemethyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4cccc(C)c4)nsc3c2=O)cc1
InChIInChI=1S/C22H18N4O4S/c1-13-4-3-5-15(10-13)18-19-20(31-25-18)21(28)26(12-23-19)11-17(27)24-16-8-6-14(7-9-16)22(29)30-2/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyHCHCKCZADJRQBZ-UHFFFAOYSA-N
XLogP3.25
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(4-acetylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 46396597
N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841749
N-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841527
N-(2,6-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841673
N-(3-chlorophenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841692
N-(2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841644
N-(3-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841674
N-(2,5-dimethoxyphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841617
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841598
N-(5-chloro-2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841671
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50841577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (CID 50841796) is methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4cccc(C)c4)nsc3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is HCHCKCZADJRQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-13-4-3-5-15(10-13)18-19-20(31-25-18)21(28)26(12-23-19)11-17(27)24-16-8-6-14(7-9-16)22(29)30-2/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate has a molecular weight of 434.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50841796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).