N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C20H15FN4O2S2 — CID 135952665

About N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952665) has the molecular formula C20H15FN4O2S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
• PubChem CID: 135952665
• Molecular Formula: C20H15FN4O2S2
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.06
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
• SMILES: O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C20H15FN4O2S2/c21-13-7-5-12(6-8-13)11-28-19-22-14(9-17(26)24-19)10-18(27)25-20-23-15-3-1-2-4-16(15)29-20/h1-9H,10-11H2,(H,22,24,26)(H,23,25,27)
• InChIKey: QXRYZOUUAJUDCV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952665) is N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?

The InChIKey is QXRYZOUUAJUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S2/c21-13-7-5-12(6-8-13)11-28-19-22-14(9-17(26)24-19)10-18(27)25-20-23-15-3-1-2-4-16(15)29-20/h1-9H,10-11H2,(H,22,24,26)(H,23,25,27).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).