2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C17H18N4O3S2 — CID 136684402

About 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 136684402) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 136684402
• Molecular Formula: C17H18N4O3S2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.08
• IUPAC Name: 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: COCc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3ccc(C)cc3s2)n1
• InChI: InChI=1S/C17H18N4O3S2/c1-9-4-5-12-13(6-9)26-17(19-12)21-15(23)10(2)25-16-18-11(8-24-3)7-14(22)20-16/h4-7,10H,8H2,1-3H3,(H,18,20,22)(H,19,21,23)
• InChIKey: HOQKRJRNWYBRMR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 136684402) is 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is COCc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3ccc(C)cc3s2)n1.

What is the InChIKey of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is HOQKRJRNWYBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-9-4-5-12-13(6-9)26-17(19-12)21-15(23)10(2)25-16-18-11(8-24-3)7-14(22)20-16/h4-7,10H,8H2,1-3H3,(H,18,20,22)(H,19,21,23).

What are the key properties of 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 390.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 136684402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).