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

C19H21N3O4S — CID 16868693

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

methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 16868693) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate
• PubChem CID: 16868693
• Molecular Formula: C19H21N3O4S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.13
• IUPAC Name: methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2CSc3nc(C(C)C)cc(=O)n32)cc1
• InChI: InChI=1S/C19H21N3O4S/c1-11(2)15-9-17(24)22-14(10-27-19(22)21-15)8-16(23)20-13-6-4-12(5-7-13)18(25)26-3/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,23)
• InChIKey: AKQAJBYNSPAGCQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate (CID 16868693) is methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2CSc3nc(C(C)C)cc(=O)n32)cc1.

What is the InChIKey of methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate?

The InChIKey is AKQAJBYNSPAGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11(2)15-9-17(24)22-14(10-27-19(22)21-15)8-16(23)20-13-6-4-12(5-7-13)18(25)26-3/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,23).

What are the key properties of methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate?

methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16868693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).